MMsINC Database Search


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MMsINC code: MMs02421418

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₂

SMILES:

Clc1ncnc2n(cnc12)C1CC(CO)C(O)C1

InChI:

InChI=1/C11H13ClN4O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3H2/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3573 kcal/mol

Physical Properties
Molecular Weight: 268.704 g/mol	logS: -2.63513	SlogP: 0.8795	Reactive groups: 0

Topological Properties
Globularity: 0.106791	Sterimol/B1: 2.60981	Sterimol/B2: 2.75566	Sterimol/B3: 4.23018
Sterimol/B4: 5.26404	Sterimol/L: 14.6222

Surface and Volume Properties
Accessible surface: 462.455	Positive charged surface: 305.306	Negative charged surface: 157.149	Volume: 231.625
Hydrophobic surface: 273.364	Hydrophilic surface: 189.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.