MMsINC Database Search


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MMsINC code: MMs02478382

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

n1c2c3c(NC(Nc3nc1N)c1ccccc1)ccc2

InChI:

InChI=1/C15H13N5/c16-15-18-11-8-4-7-10-12(11)14(20-15)19-13(17-10)9-5-2-1-3-6-9/h1-8,13,17H,(H3,16,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0357 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -4.15869	SlogP: 2.8437	Reactive groups: 0

Topological Properties
Globularity: 0.275076	Sterimol/B1: 2.34096	Sterimol/B2: 4.03966	Sterimol/B3: 5.78638
Sterimol/B4: 6.22898	Sterimol/L: 11.2563

Surface and Volume Properties
Accessible surface: 465.15	Positive charged surface: 298.426	Negative charged surface: 163.039	Volume: 247.875
Hydrophobic surface: 301.775	Hydrophilic surface: 163.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.