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MMsINC code: MMs00100240

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C(N\N=C\c1ccccc1C)c1cccnc1

InChI:

InChI=1/C14H13N3O/c1-11-5-2-3-6-12(11)10-16-17-14(18)13-7-4-8-15-9-13/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7232 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.75393	SlogP: 2.15392	Reactive groups: 0

Topological Properties
Globularity: 0.00355557	Sterimol/B1: 2.11203	Sterimol/B2: 2.39738	Sterimol/B3: 2.49083
Sterimol/B4: 5.92313	Sterimol/L: 16.3964

Surface and Volume Properties
Accessible surface: 471.83	Positive charged surface: 305.075	Negative charged surface: 166.755	Volume: 237.875
Hydrophobic surface: 390.561	Hydrophilic surface: 81.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.