MMsINC Database Search


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MMsINC code: MMs02999078

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=CNCc1cc(ccc1)CNC=O

InChI:

InChI=1/C10H12N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4,7-8H,5-6H2,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.30368 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.4697	SlogP: 0.7114	Reactive groups: 0

Topological Properties
Globularity: 0.0915568	Sterimol/B1: 2.37017	Sterimol/B2: 2.47484	Sterimol/B3: 3.44892
Sterimol/B4: 6.12641	Sterimol/L: 13.0024

Surface and Volume Properties
Accessible surface: 415.131	Positive charged surface: 285.866	Negative charged surface: 129.265	Volume: 191
Hydrophobic surface: 232.037	Hydrophilic surface: 183.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.