MMsINC Database Search


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MMsINC code: MMs02656731

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cnc(N(C)C)cc1-c1ccccc1

InChI:

InChI=1/C12H13N3/c1-15(2)12-8-11(13-9-14-12)10-6-4-3-5-7-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0061 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.92159	SlogP: 2.2096	Reactive groups: 0

Topological Properties
Globularity: 0.011625	Sterimol/B1: 2.30374	Sterimol/B2: 2.34052	Sterimol/B3: 2.48915
Sterimol/B4: 6.94336	Sterimol/L: 13.4438

Surface and Volume Properties
Accessible surface: 420.488	Positive charged surface: 308.13	Negative charged surface: 107.088	Volume: 208.625
Hydrophobic surface: 359.563	Hydrophilic surface: 60.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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.