MMsINC Database Search


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MMsINC code: MMs00121319

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)NN=C(C)C

InChI:

InChI=1/C13H14N6/c1-7(2)16-18-13-15-12-11(17-19-13)9-6-8(3)4-5-10(9)14-12/h4-6H,1-3H3,(H2,14,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2779 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -4.39375	SlogP: 2.62222	Reactive groups: 0

Topological Properties
Globularity: 0.00707667	Sterimol/B1: 2.41625	Sterimol/B2: 2.51237	Sterimol/B3: 2.51519
Sterimol/B4: 5.9014	Sterimol/L: 16.4284

Surface and Volume Properties
Accessible surface: 502.84	Positive charged surface: 306.784	Negative charged surface: 190.427	Volume: 245.5
Hydrophobic surface: 372.623	Hydrophilic surface: 130.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.