MMsINC Database Search


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MMsINC code: MMs02221187

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1c(c2nccnc2nc1N)CCc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H18N6/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/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2068 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -3.09135	SlogP: 1.85314	Reactive groups: 0

Topological Properties
Globularity: 0.0178649	Sterimol/B1: 2.50663	Sterimol/B2: 2.98256	Sterimol/B3: 3.95523
Sterimol/B4: 6.60935	Sterimol/L: 15.8241

Surface and Volume Properties
Accessible surface: 551.988	Positive charged surface: 431.729	Negative charged surface: 120.259	Volume: 290
Hydrophobic surface: 410.771	Hydrophilic surface: 141.217

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.