MMsINC Database Search


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MMsINC code: MMs02082221

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cnc2n(nnc2c1Nc1ccc(cc1C)C)CC

InChI:

InChI=1/C14H16N6/c1-4-20-14-12(18-19-20)13(15-8-16-14)17-11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.426 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.61121	SlogP: 2.86804	Reactive groups: 0

Topological Properties
Globularity: 0.0271174	Sterimol/B1: 2.29351	Sterimol/B2: 3.80622	Sterimol/B3: 3.85763
Sterimol/B4: 5.17428	Sterimol/L: 16.4455

Surface and Volume Properties
Accessible surface: 514.311	Positive charged surface: 338.542	Negative charged surface: 175.77	Volume: 260.75
Hydrophobic surface: 376.953	Hydrophilic surface: 137.358

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.