MMsINC Database Search


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MMsINC code: MMs03215403

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c(n(C)c1N)c(C)c(c1nccnc12)C

InChI:

InChI=1/C12H13N5/c1-6-7(2)11-10(16-12(13)17(11)3)9-8(6)14-4-5-15-9/h4-5H,1-3H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9929 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.64135	SlogP: 2.07474	Reactive groups: 0

Topological Properties
Globularity: 0.0217916	Sterimol/B1: 2.27826	Sterimol/B2: 2.51233	Sterimol/B3: 2.51248
Sterimol/B4: 7.29699	Sterimol/L: 12.193

Surface and Volume Properties
Accessible surface: 418.566	Positive charged surface: 320.492	Negative charged surface: 98.0746	Volume: 218.25
Hydrophobic surface: 286.32	Hydrophilic surface: 132.246

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.