MMsINC Database Search


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MMsINC code: MMs03203313

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c(ncc1C)c1nc(n(c1cc2)CC)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3814 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.96101	SlogP: 2.15642	Reactive groups: 0

Topological Properties
Globularity: 0.0302962	Sterimol/B1: 2.07496	Sterimol/B2: 3.28877	Sterimol/B3: 3.45306
Sterimol/B4: 5.67711	Sterimol/L: 13.8489

Surface and Volume Properties
Accessible surface: 439.834	Positive charged surface: 309.208	Negative charged surface: 130.627	Volume: 218
Hydrophobic surface: 285.197	Hydrophilic surface: 154.637

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.