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MMsINC code: MMs00924828

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(c1cc2[nH]c(nc2cc1)N)c1ccccc1

InChI:

InChI=1/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9304 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -4.20001	SlogP: 2.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0274659	Sterimol/B1: 2.52921	Sterimol/B2: 2.75223	Sterimol/B3: 2.76775
Sterimol/B4: 6.53523	Sterimol/L: 14.1497

Surface and Volume Properties
Accessible surface: 452.61	Positive charged surface: 261.438	Negative charged surface: 191.172	Volume: 224
Hydrophobic surface: 279.168	Hydrophilic surface: 173.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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.