MMsINC Database Search


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MMsINC code: MMs00069356

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5348 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.22035	SlogP: 3.006	Reactive groups: 0

Topological Properties
Globularity: 0.00624109	Sterimol/B1: 2.5196	Sterimol/B2: 2.54361	Sterimol/B3: 3.58924
Sterimol/B4: 4.42351	Sterimol/L: 16.8018

Surface and Volume Properties
Accessible surface: 483.469	Positive charged surface: 273.238	Negative charged surface: 210.231	Volume: 246.625
Hydrophobic surface: 403.502	Hydrophilic surface: 79.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.