MMsINC Database Search


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MMsINC code: MMs02656514

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1c2CCCCc2c2cccnc12

InChI:

InChI=1/C11H12N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h3,5,7H,1-2,4,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8813 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -3.21507	SlogP: 2.44164	Reactive groups: 0

Topological Properties
Globularity: 0.0467066	Sterimol/B1: 2.90944	Sterimol/B2: 2.97921	Sterimol/B3: 2.98089
Sterimol/B4: 4.87658	Sterimol/L: 11.8286

Surface and Volume Properties
Accessible surface: 368.79	Positive charged surface: 282.342	Negative charged surface: 79.7896	Volume: 178
Hydrophobic surface: 322.342	Hydrophilic surface: 46.448

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.