MMsINC Database Search


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MMsINC code: MMs03203432

Type: Neutral
Formula: C₈H₉ClN₆O₂

SMILES:

ClCCN1N=Nc2n(cnc2C(=O)NC)C1=O

InChI:

InChI=1/C8H9ClN6O2/c1-10-7(16)5-6-12-13-15(3-2-9)8(17)14(6)4-11-5/h4H,2-3H2,1H3,(H,10,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7984 kcal/mol

Physical Properties
Molecular Weight: 256.653 g/mol	logS: -1.71094	SlogP: 0.7639	Reactive groups: 1

Topological Properties
Globularity: 0.0304156	Sterimol/B1: 2.68792	Sterimol/B2: 2.77968	Sterimol/B3: 2.8374
Sterimol/B4: 5.35331	Sterimol/L: 15.8572

Surface and Volume Properties
Accessible surface: 439.721	Positive charged surface: 260.759	Negative charged surface: 178.962	Volume: 207.125
Hydrophobic surface: 265.72	Hydrophilic surface: 174.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.