MMsINC Database Search


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MMsINC code: MMs03451420

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1cnc2NCNc2c1NCc1ccccc1

InChI:

InChI=1/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,8,14H,6-7H2,(H2,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.438 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.92188	SlogP: 2.15	Reactive groups: 0

Topological Properties
Globularity: 0.0811515	Sterimol/B1: 3.23875	Sterimol/B2: 3.61258	Sterimol/B3: 3.65963
Sterimol/B4: 5.85693	Sterimol/L: 14.1103

Surface and Volume Properties
Accessible surface: 458.048	Positive charged surface: 332.149	Negative charged surface: 125.9	Volume: 222.25
Hydrophobic surface: 291.395	Hydrophilic surface: 166.653

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