MMsINC Database Search


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MMsINC code: MMs00416898

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cnc2n(nnc2c1NC(C)C)Cc1ccccc1

InChI:

InChI=1/C14H16N6/c1-10(2)17-13-12-14(16-9-15-13)20(19-18-12)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3772 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.24807	SlogP: 2.3563	Reactive groups: 0

Topological Properties
Globularity: 0.0971402	Sterimol/B1: 3.58656	Sterimol/B2: 4.14091	Sterimol/B3: 4.32579
Sterimol/B4: 4.4271	Sterimol/L: 14.9284

Surface and Volume Properties
Accessible surface: 517.479	Positive charged surface: 340.41	Negative charged surface: 177.068	Volume: 263.375
Hydrophobic surface: 351.814	Hydrophilic surface: 165.665

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.