MMsINC Database Search


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MMsINC code: MMs02081975

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

n1cnc2n(nnc2c1Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C13H14N6/c1-8-4-5-10(6-9(8)2)16-12-11-13(15-7-14-12)19(3)18-17-11/h4-7H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2762 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -3.59745	SlogP: 2.47794	Reactive groups: 0

Topological Properties
Globularity: 0.0233165	Sterimol/B1: 2.57689	Sterimol/B2: 2.96121	Sterimol/B3: 3.10632
Sterimol/B4: 5.04625	Sterimol/L: 15.4327

Surface and Volume Properties
Accessible surface: 487.601	Positive charged surface: 328.44	Negative charged surface: 159.16	Volume: 242.5
Hydrophobic surface: 357.98	Hydrophilic surface: 129.621

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.