MMsINC Database Search


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MMsINC code: MMs02313445

Type: Neutral
Formula: C₁₁H₁₆ClN₇O₂

SMILES:

ClCCN(N=Nc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)CC

InChI:

InChI=1/C11H16ClN7O2/c1-4-19(6-5-12)16-15-10-13-7-8(14-10)17(2)11(21)18(3)9(7)20/h4-6H2,1-3H3,(H,13,14)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.83738 kcal/mol

Physical Properties
Molecular Weight: 313.749 g/mol	logS: -2.33036	SlogP: 1.6109	Reactive groups: 1

Topological Properties
Globularity: 0.0327118	Sterimol/B1: 2.13927	Sterimol/B2: 2.53324	Sterimol/B3: 3.56771
Sterimol/B4: 6.76723	Sterimol/L: 15.955

Surface and Volume Properties
Accessible surface: 558.768	Positive charged surface: 387.336	Negative charged surface: 171.432	Volume: 267.75
Hydrophobic surface: 318.876	Hydrophilic surface: 239.892

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.