MMsINC Database Search


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MMsINC code: MMs03216918

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c(ncc1C)cc1nc(n(c1c2C)C)N

InChI:

InChI=1/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/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)=60.1753 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.79427	SlogP: 2.07474	Reactive groups: 0

Topological Properties
Globularity: 0.01563	Sterimol/B1: 2.51205	Sterimol/B2: 2.5125	Sterimol/B3: 3.29299
Sterimol/B4: 5.5825	Sterimol/L: 13.6138

Surface and Volume Properties
Accessible surface: 431.642	Positive charged surface: 311.325	Negative charged surface: 120.317	Volume: 218.75
Hydrophobic surface: 299.265	Hydrophilic surface: 132.377

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.