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MMsINC code: MMs03795508

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(Nc1ccccc1)C(Cc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C16H15N5O/c22-16(17-13-9-5-2-6-10-13)14(15-18-20-21-19-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,22)(H,18,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7909 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -2.90267	SlogP: 2.16467	Reactive groups: 0

Topological Properties
Globularity: 0.0462646	Sterimol/B1: 2.55561	Sterimol/B2: 3.51005	Sterimol/B3: 3.63868
Sterimol/B4: 5.89495	Sterimol/L: 16.4398

Surface and Volume Properties
Accessible surface: 524.593	Positive charged surface: 264.553	Negative charged surface: 229.76	Volume: 277.875
Hydrophobic surface: 428.65	Hydrophilic surface: 95.943

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03795509
PUBCHEM-ZINC06557630