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MMsINC code: MMs00094884

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C(N\N=C\C(=C/c1ccccc1)\C)c1[nH]nc(c1)C

InChI:

InChI=1/C15H16N4O/c1-11(8-13-6-4-3-5-7-13)10-16-19-15(20)14-9-12(2)17-18-14/h3-10H,1-2H3,(H,17,18)(H,19,20)/b11-8+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1218 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.96327	SlogP: 2.53722	Reactive groups: 0

Topological Properties
Globularity: 0.0131881	Sterimol/B1: 2.61638	Sterimol/B2: 2.81015	Sterimol/B3: 3.42326
Sterimol/B4: 3.94467	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 547.383	Positive charged surface: 319.21	Negative charged surface: 228.173	Volume: 266.875
Hydrophobic surface: 406.251	Hydrophilic surface: 141.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.