MMsINC Database Search


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MMsINC code: MMs02323380

Type: Neutral
Formula: C₁₂H₁₇N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN1CCCCC1)C

InChI:

InChI=1/C12H17N7O2/c1-17-9-8(10(20)18(2)12(17)21)13-11(14-9)15-16-19-6-4-3-5-7-19/h3-7H2,1-2H3,(H,13,14)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.81038 kcal/mol

Physical Properties
Molecular Weight: 291.315 g/mol	logS: -1.99202	SlogP: 1.5361	Reactive groups: 0

Topological Properties
Globularity: 0.0243607	Sterimol/B1: 1.969	Sterimol/B2: 2.98641	Sterimol/B3: 3.04046
Sterimol/B4: 7.10582	Sterimol/L: 16.2733

Surface and Volume Properties
Accessible surface: 529.577	Positive charged surface: 421.56	Negative charged surface: 108.016	Volume: 264.5
Hydrophobic surface: 387.498	Hydrophilic surface: 142.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.