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MMsINC code: MMs00603498

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1N

InChI:

InChI=1/C16H14N4O/c17-14-7-3-1-6-13(14)16(21)20-19-10-11-9-18-15-8-4-2-5-12(11)15/h1-10,18H,17H2,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0495 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.54893	SlogP: 2.514	Reactive groups: 0

Topological Properties
Globularity: 0.000491843	Sterimol/B1: 2.1218	Sterimol/B2: 2.27278	Sterimol/B3: 2.51152
Sterimol/B4: 7.1469	Sterimol/L: 16.7741

Surface and Volume Properties
Accessible surface: 521.694	Positive charged surface: 298.624	Negative charged surface: 217.506	Volume: 268.25
Hydrophobic surface: 359.224	Hydrophilic surface: 162.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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.