MMsINC Database Search


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MMsINC code: MMs00092525

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2n[nH]cc2)cc1

InChI:

InChI=1/C12H11N3O2/c1-8(16)9-2-4-10(5-3-9)14-12(17)11-6-7-13-15-11/h2-7H,1H3,(H,13,15)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7964 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.2561	SlogP: 1.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0143017	Sterimol/B1: 2.3667	Sterimol/B2: 2.71254	Sterimol/B3: 3.37883
Sterimol/B4: 4.22604	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 439.063	Positive charged surface: 242.803	Negative charged surface: 196.26	Volume: 214.375
Hydrophobic surface: 263.805	Hydrophilic surface: 175.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.