MMsINC Database Search


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MMsINC code: MMs00246243

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

[nH]1cc(c2c1cccc2)-c1nn(nn1)Cc1ccccc1

InChI:

InChI=1/C16H13N5/c1-2-6-12(7-3-1)11-21-19-16(18-20-21)14-10-17-15-9-5-4-8-13(14)15/h1-10,17H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7515 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -3.97293	SlogP: 3.1361	Reactive groups: 0

Topological Properties
Globularity: 0.075327	Sterimol/B1: 2.35974	Sterimol/B2: 4.1205	Sterimol/B3: 4.46039
Sterimol/B4: 5.53879	Sterimol/L: 15.6366

Surface and Volume Properties
Accessible surface: 522.977	Positive charged surface: 274.278	Negative charged surface: 237.933	Volume: 266.375
Hydrophobic surface: 405.869	Hydrophilic surface: 117.108

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.