MMsINC Database Search


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MMsINC code: MMs02230988

Type: Neutral
Formula: C₁₁H₁₁ClN₄O₃

SMILES:

Clc1ncnc2n(cnc12)C(CC(CO)C=O)C=O

InChI:

InChI=1/C11H11ClN4O3/c12-10-9-11(14-5-13-10)16(6-15-9)8(4-19)1-7(2-17)3-18/h2,4-8,18H,1,3H2/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2797 kcal/mol

Physical Properties
Molecular Weight: 282.687 g/mol	logS: -2.23231	SlogP: 0.5127	Reactive groups: 1

Topological Properties
Globularity: 0.136484	Sterimol/B1: 2.34639	Sterimol/B2: 3.43412	Sterimol/B3: 4.50262
Sterimol/B4: 5.58956	Sterimol/L: 14.5702

Surface and Volume Properties
Accessible surface: 467.476	Positive charged surface: 278.789	Negative charged surface: 188.687	Volume: 235.25
Hydrophobic surface: 248.203	Hydrophilic surface: 219.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.