MMsINC Database Search


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MMsINC code: MMs02955523

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

Oc1ccc(N\N=C\2/C(NN(C/2=O)c2ccccc2)=C)cc1

InChI:

InChI=1/C16H14N4O2/c1-11-15(18-17-12-7-9-14(21)10-8-12)16(22)20(19-11)13-5-3-2-4-6-13/h2-10,17,19,21H,1H2/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.015 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.47421	SlogP: 2.2252	Reactive groups: 1

Topological Properties
Globularity: 0.00106704	Sterimol/B1: 2.13283	Sterimol/B2: 2.18863	Sterimol/B3: 2.32373
Sterimol/B4: 8.39794	Sterimol/L: 17.3735

Surface and Volume Properties
Accessible surface: 535.684	Positive charged surface: 292.727	Negative charged surface: 242.957	Volume: 275.125
Hydrophobic surface: 377.571	Hydrophilic surface: 158.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.