MMsINC Database Search


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MMsINC code: MMs03460117

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(N=NCc1ccccc1)(C)C

InChI:

InChI=1/C9H13N3/c1-12(2)11-10-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2864 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.17073	SlogP: 2.3818	Reactive groups: 0

Topological Properties
Globularity: 0.11997	Sterimol/B1: 2.30159	Sterimol/B2: 2.38202	Sterimol/B3: 4.67349
Sterimol/B4: 5.01173	Sterimol/L: 12.4755

Surface and Volume Properties
Accessible surface: 406.384	Positive charged surface: 302.608	Negative charged surface: 103.776	Volume: 178.5
Hydrophobic surface: 390.051	Hydrophilic surface: 16.333

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.