MMsINC Database Search


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MMsINC code: MMs00812212

Type: Neutral
Formula: C₁₇H₁₈N₆

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N\N=C\c1ccccc1)C

InChI:

InChI=1/C17H18N6/c1-12-9-13(2)23(22-12)17-10-16(19-14(3)20-17)21-18-11-15-7-5-4-6-8-15/h4-11H,1-3H3,(H,19,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2105 kcal/mol

Physical Properties
Molecular Weight: 306.373 g/mol	logS: -3.30527	SlogP: 3.03356	Reactive groups: 0

Topological Properties
Globularity: 0.011534	Sterimol/B1: 2.40284	Sterimol/B2: 2.59138	Sterimol/B3: 3.75564
Sterimol/B4: 8.17908	Sterimol/L: 18.5192

Surface and Volume Properties
Accessible surface: 605.834	Positive charged surface: 380.004	Negative charged surface: 225.829	Volume: 306.375
Hydrophobic surface: 503.37	Hydrophilic surface: 102.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.