MMsINC Database Search


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MMsINC code: MMs02131442

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C1N(NC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C13H10N2O2/c1-14-15-12(16)9-6-2-4-8-5-3-7-10(11(8)9)13(15)17/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3727 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.5099	SlogP: 1.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0370438	Sterimol/B1: 2.25974	Sterimol/B2: 3.30965	Sterimol/B3: 4.79833
Sterimol/B4: 5.05631	Sterimol/L: 12.1494

Surface and Volume Properties
Accessible surface: 408.199	Positive charged surface: 242.118	Negative charged surface: 154.623	Volume: 207.25
Hydrophobic surface: 316.48	Hydrophilic surface: 91.719

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.