MMsINC Database Search


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MMsINC code: MMs00132410

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1nccnc1

InChI:

InChI=1/C13H11N3O/c17-13(11-9-14-6-7-15-11)16-8-5-10-3-1-2-4-12(10)16/h1-4,6-7,9H,5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8084 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.06939	SlogP: 1.67947	Reactive groups: 0

Topological Properties
Globularity: 0.0123442	Sterimol/B1: 2.30417	Sterimol/B2: 2.53207	Sterimol/B3: 3.80252
Sterimol/B4: 4.49275	Sterimol/L: 14.2272

Surface and Volume Properties
Accessible surface: 427.359	Positive charged surface: 304.896	Negative charged surface: 122.463	Volume: 215.5
Hydrophobic surface: 372.619	Hydrophilic surface: 54.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.