MMsINC Database Search


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MMsINC code: MMs02138340

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(=NN(C)C)c1ccc(cc1)C

InChI:

InChI=1/C9H13N3/c1-8-4-6-9(7-5-8)10-11-12(2)3/h4-7H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8065 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.70061	SlogP: 2.55532	Reactive groups: 0

Topological Properties
Globularity: 0.0166809	Sterimol/B1: 2.3779	Sterimol/B2: 2.51222	Sterimol/B3: 3.30427
Sterimol/B4: 4.30107	Sterimol/L: 13.1063

Surface and Volume Properties
Accessible surface: 404.324	Positive charged surface: 293.832	Negative charged surface: 110.492	Volume: 177.375
Hydrophobic surface: 403.409	Hydrophilic surface: 0.91500000000002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.