MMsINC Database Search


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MMsINC code: MMs02791540

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NN)c1cc(ccc1)-c1cc(NC=O)ccc1

InChI:

InChI=1/C14H13N3O2/c15-17-14(19)12-5-1-3-10(7-12)11-4-2-6-13(8-11)16-9-18/h1-9H,15H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.269 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -4.14168	SlogP: 1.5254	Reactive groups: 0

Topological Properties
Globularity: 0.00535278	Sterimol/B1: 2.27199	Sterimol/B2: 2.55855	Sterimol/B3: 2.78926
Sterimol/B4: 7.04748	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 471.476	Positive charged surface: 265.364	Negative charged surface: 195.298	Volume: 239.625
Hydrophobic surface: 262.452	Hydrophilic surface: 209.024

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.