MMsINC Database Search


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MMsINC code: MMs01227714

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C1N(c2c3c1cccc3c(N)cc2)CC

InChI:

InChI=1/C13H12N2O/c1-2-15-11-7-6-10(14)8-4-3-5-9(12(8)11)13(15)16/h3-7H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3104 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.52935	SlogP: 2.4021	Reactive groups: 0

Topological Properties
Globularity: 0.0447658	Sterimol/B1: 2.04913	Sterimol/B2: 3.4235	Sterimol/B3: 4.40785
Sterimol/B4: 5.63069	Sterimol/L: 11.6554

Surface and Volume Properties
Accessible surface: 403.927	Positive charged surface: 246.713	Negative charged surface: 147.322	Volume: 206.625
Hydrophobic surface: 285.994	Hydrophilic surface: 117.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.