MMsINC Database Search


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MMsINC code: MMs01023094

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(nnc2c1Nc1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N6/c1-12-3-7-14(8-4-12)21-17-16-18(20-11-19-17)24(23-22-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.005 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.42131	SlogP: 3.57094	Reactive groups: 0

Topological Properties
Globularity: 0.0108577	Sterimol/B1: 2.59572	Sterimol/B2: 2.8614	Sterimol/B3: 2.98826
Sterimol/B4: 5.07531	Sterimol/L: 19.2271

Surface and Volume Properties
Accessible surface: 577.91	Positive charged surface: 339.719	Negative charged surface: 238.191	Volume: 305.25
Hydrophobic surface: 460.422	Hydrophilic surface: 117.488

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.