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MMsINC code: MMs01289471

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C14H11N3O/c18-13(10-6-2-1-3-7-10)17-14-15-11-8-4-5-9-12(11)16-14/h1-9H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1614 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -4.37631	SlogP: 2.8152	Reactive groups: 0

Topological Properties
Globularity: 8.87034e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09836	Sterimol/B3: 3.78049
Sterimol/B4: 4.10035	Sterimol/L: 15.9631

Surface and Volume Properties
Accessible surface: 458.062	Positive charged surface: 246.586	Negative charged surface: 211.476	Volume: 227
Hydrophobic surface: 362.861	Hydrophilic surface: 95.201

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.