MMsINC Database Search


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MMsINC code: MMs02403774

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

n1c(c2nccnc2nc1N)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16N6/c1-22(2)12-6-3-11(4-7-12)5-8-13-14-15(19-10-9-18-14)21-16(17)20-13/h3-10H,1-2H3,(H2,17,19,20,21)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6009 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -3.47423	SlogP: 2.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0770512	Sterimol/B1: 2.49322	Sterimol/B2: 2.70003	Sterimol/B3: 4.38343
Sterimol/B4: 6.80549	Sterimol/L: 15.4793

Surface and Volume Properties
Accessible surface: 507.488	Positive charged surface: 395.732	Negative charged surface: 111.756	Volume: 283.75
Hydrophobic surface: 392.598	Hydrophilic surface: 114.89

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.