MMsINC Database Search


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MMsINC code: MMs00615274

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

OC(C(=O)N\N=C\c1ccncc1)c1ccccc1

InChI:

InChI=1/C14H13N3O2/c18-13(12-4-2-1-3-5-12)14(19)17-16-10-11-6-8-15-9-7-11/h1-10,13,18H,(H,17,19)/b16-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0256 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.07747	SlogP: 1.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0836668	Sterimol/B1: 2.78667	Sterimol/B2: 2.97947	Sterimol/B3: 4.84634
Sterimol/B4: 6.02082	Sterimol/L: 14.3744

Surface and Volume Properties
Accessible surface: 507.518	Positive charged surface: 312.604	Negative charged surface: 194.914	Volume: 244.75
Hydrophobic surface: 376.528	Hydrophilic surface: 130.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.