MMsINC Database Search


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MMsINC code: MMs02647978

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

Oc1c2ncccc2c(cc1)Cn1ccnc1C

InChI:

InChI=1/C14H13N3O/c1-10-15-7-8-17(10)9-11-4-5-13(18)14-12(11)3-2-6-16-14/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4248 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -1.86989	SlogP: 2.76002	Reactive groups: 0

Topological Properties
Globularity: 0.134407	Sterimol/B1: 3.16499	Sterimol/B2: 3.66307	Sterimol/B3: 3.71198
Sterimol/B4: 6.1792	Sterimol/L: 11.7424

Surface and Volume Properties
Accessible surface: 441.465	Positive charged surface: 298.946	Negative charged surface: 138.693	Volume: 232.5
Hydrophobic surface: 329.864	Hydrophilic surface: 111.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.