MMsINC Database Search


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MMsINC code: MMs03289775

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

n1ccccc1/C(=N/N(C)C)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0054 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -0.45957	SlogP: 1.3672	Reactive groups: 0

Topological Properties
Globularity: 0.21002	Sterimol/B1: 2.08434	Sterimol/B2: 2.64793	Sterimol/B3: 3.89598
Sterimol/B4: 7.08497	Sterimol/L: 10.3682

Surface and Volume Properties
Accessible surface: 372.524	Positive charged surface: 288.819	Negative charged surface: 83.7049	Volume: 177.125
Hydrophobic surface: 349.97	Hydrophilic surface: 22.554

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.