MMsINC Database Search


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MMsINC code: MMs00315046

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6895 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.73156	SlogP: 1.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0471583	Sterimol/B1: 3.61716	Sterimol/B2: 3.61853	Sterimol/B3: 3.79172
Sterimol/B4: 5.20142	Sterimol/L: 16.4892

Surface and Volume Properties
Accessible surface: 503.131	Positive charged surface: 329.355	Negative charged surface: 173.775	Volume: 243.5
Hydrophobic surface: 385.367	Hydrophilic surface: 117.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.