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MMsINC code: MMs01960143

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)C(CC)C(=O)Nc1ncccc1

InChI:

InChI=1/C16H15N5O2/c1-2-13(15(22)18-14-9-5-6-10-17-14)21-16(23)11-7-3-4-8-12(11)19-20-21/h3-10,13H,2H2,1H3,(H,17,18,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9683 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -3.33325	SlogP: 2.9534	Reactive groups: 0

Topological Properties
Globularity: 0.0700825	Sterimol/B1: 2.33227	Sterimol/B2: 3.15462	Sterimol/B3: 4.39249
Sterimol/B4: 8.2298	Sterimol/L: 16.4153

Surface and Volume Properties
Accessible surface: 545.234	Positive charged surface: 321.433	Negative charged surface: 223.801	Volume: 285.5
Hydrophobic surface: 447.442	Hydrophilic surface: 97.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.