MMsINC Database Search


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MMsINC code: MMs01089160

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1c2c(nc3c1cccc3)cccc2)NC

InChI:

InChI=1/C15H13N3O/c1-16-15(19)18-14-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9096 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.86341	SlogP: 3.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0661579	Sterimol/B1: 2.28365	Sterimol/B2: 3.81713	Sterimol/B3: 5.19732
Sterimol/B4: 7.10471	Sterimol/L: 12.7803

Surface and Volume Properties
Accessible surface: 478.511	Positive charged surface: 298.281	Negative charged surface: 170.488	Volume: 242.5
Hydrophobic surface: 389.221	Hydrophilic surface: 89.29

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.