MMsINC Database Search


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MMsINC code: MMs01533825

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

n1c(c2CCCCc2nc1N)C

InChI:

InChI=1/C9H13N3/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H2,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.48968 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -2.01256	SlogP: 1.24596	Reactive groups: 0

Topological Properties
Globularity: 0.0771592	Sterimol/B1: 1.969	Sterimol/B2: 2.88545	Sterimol/B3: 3.0122
Sterimol/B4: 6.74349	Sterimol/L: 10.5511

Surface and Volume Properties
Accessible surface: 357.287	Positive charged surface: 271.885	Negative charged surface: 85.4024	Volume: 167.25
Hydrophobic surface: 253.348	Hydrophilic surface: 103.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.