MMsINC Database Search


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MMsINC code: MMs00836677

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)NC(C#N)(C)C

InChI:

InChI=1/C11H13N3O/c1-11(2,8-12)14-10(15)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4726 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.45998	SlogP: 2.11028	Reactive groups: 0

Topological Properties
Globularity: 0.0786573	Sterimol/B1: 2.04249	Sterimol/B2: 3.83447	Sterimol/B3: 4.00921
Sterimol/B4: 4.8338	Sterimol/L: 13.8055

Surface and Volume Properties
Accessible surface: 421.804	Positive charged surface: 246.557	Negative charged surface: 175.247	Volume: 204
Hydrophobic surface: 274.033	Hydrophilic surface: 147.771

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.