MMsINC Database Search


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MMsINC code: MMs02203694

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

O=C(NCC(=O)N\N=C\c1c[nH]nc1-c1ccccc1)c1ncccc1

InChI:

InChI=1/C18H16N6O2/c25-16(12-20-18(26)15-8-4-5-9-19-15)23-21-10-14-11-22-24-17(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,20,26)(H,22,24)(H,23,25)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.548 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -3.43672	SlogP: 1.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0166475	Sterimol/B1: 2.56743	Sterimol/B2: 2.94693	Sterimol/B3: 3.16172
Sterimol/B4: 7.67875	Sterimol/L: 18.8698

Surface and Volume Properties
Accessible surface: 616.011	Positive charged surface: 393.79	Negative charged surface: 222.221	Volume: 324.875
Hydrophobic surface: 400.18	Hydrophilic surface: 215.831

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.