MMsINC Database Search


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MMsINC code: MMs03867410

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c(c2CCNc2nc1N)Cc1ncccc1

InChI:

InChI=1/C12H13N5/c13-12-16-10(7-8-3-1-2-5-14-8)9-4-6-15-11(9)17-12/h1-3,5H,4,6-7H2,(H3,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7091 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.75258	SlogP: 1.01254	Reactive groups: 0

Topological Properties
Globularity: 0.161132	Sterimol/B1: 3.18285	Sterimol/B2: 3.84861	Sterimol/B3: 4.73766
Sterimol/B4: 5.26599	Sterimol/L: 12.0156

Surface and Volume Properties
Accessible surface: 444.978	Positive charged surface: 342.744	Negative charged surface: 102.234	Volume: 220.75
Hydrophobic surface: 281.761	Hydrophilic surface: 163.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.