MMsINC Database Search


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MMsINC code: MMs02821577

Type: Neutral
Formula: C₁₀H₁₃ClN₄O₂

SMILES:

ClCCCn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.7786 kcal/mol

Physical Properties
Molecular Weight: 256.693 g/mol	logS: -1.65538	SlogP: 1.4202	Reactive groups: 1

Topological Properties
Globularity: 0.0635176	Sterimol/B1: 2.80205	Sterimol/B2: 3.22811	Sterimol/B3: 3.53078
Sterimol/B4: 6.72331	Sterimol/L: 13.1575

Surface and Volume Properties
Accessible surface: 453.024	Positive charged surface: 321.591	Negative charged surface: 131.433	Volume: 224.5
Hydrophobic surface: 291.684	Hydrophilic surface: 161.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.