MMsINC Database Search


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MMsINC code: MMs00382101

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccccc1\C=N\N/C(/O)=C/C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N4O3/c21-14-6-2-1-5-13(14)11-19-20-16(23)8-15(22)18-10-12-4-3-7-17-9-12/h1-9,11,20-21,23H,10H2,(H,18,22)/b16-8-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0937 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -1.73929	SlogP: 1.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0305405	Sterimol/B1: 3.49254	Sterimol/B2: 3.56944	Sterimol/B3: 3.74347
Sterimol/B4: 7.52684	Sterimol/L: 16.6867

Surface and Volume Properties
Accessible surface: 578.435	Positive charged surface: 383.414	Negative charged surface: 195.021	Volume: 292.375
Hydrophobic surface: 406.257	Hydrophilic surface: 172.178

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00382104 ASINEX-ZINC04851669	MMs00382105 ASINEX-ZINC04851669	MMs00382102 ASINEX-ZINC04851669
MMs00382103 ASINEX-ZINC04851669