MMsINC Database Search


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MMsINC code: MMs02006224

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c2cc(C)c(cc2n(c1)CCC#N)C

InChI:

InChI=1/C12H13N3/c1-9-6-11-12(7-10(9)2)15(8-14-11)5-3-4-13/h6-8H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4778 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.90572	SlogP: 2.83322	Reactive groups: 0

Topological Properties
Globularity: 0.0505115	Sterimol/B1: 2.59839	Sterimol/B2: 3.00055	Sterimol/B3: 4.15472
Sterimol/B4: 4.59585	Sterimol/L: 13.1405

Surface and Volume Properties
Accessible surface: 427.436	Positive charged surface: 272.726	Negative charged surface: 154.71	Volume: 207.125
Hydrophobic surface: 315.327	Hydrophilic surface: 112.109

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.