MMsINC Database Search


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MMsINC code: MMs03921377

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

n1ccc(cc1\N=C\N(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0301 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -0.99907	SlogP: 1.61142	Reactive groups: 0

Topological Properties
Globularity: 0.0182288	Sterimol/B1: 2.37732	Sterimol/B2: 2.41643	Sterimol/B3: 2.51262
Sterimol/B4: 5.63773	Sterimol/L: 12.6934

Surface and Volume Properties
Accessible surface: 402.78	Positive charged surface: 333.452	Negative charged surface: 69.3285	Volume: 177.375
Hydrophobic surface: 365.763	Hydrophilic surface: 37.017

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.