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MMsINC code: MMs02615436

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NCc1ncccc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C15H13N3O/c19-15(18-10-12-5-1-2-8-16-12)13-6-3-4-11-7-9-17-14(11)13/h1-9,17H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4364 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.48359	SlogP: 2.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0442489	Sterimol/B1: 2.40499	Sterimol/B2: 3.98278	Sterimol/B3: 4.75231
Sterimol/B4: 4.792	Sterimol/L: 15.7055

Surface and Volume Properties
Accessible surface: 491.073	Positive charged surface: 291.384	Negative charged surface: 193.459	Volume: 245
Hydrophobic surface: 393.161	Hydrophilic surface: 97.912

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.