MMsINC Database Search


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MMsINC code: MMs02421416

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1392 kcal/mol

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

Topological Properties
Globularity: 0.11438	Sterimol/B1: 2.40652	Sterimol/B2: 2.54683	Sterimol/B3: 4.33387
Sterimol/B4: 5.42227	Sterimol/L: 14.6792

Surface and Volume Properties
Accessible surface: 459.469	Positive charged surface: 306.232	Negative charged surface: 153.236	Volume: 228.5
Hydrophobic surface: 279.046	Hydrophilic surface: 180.423

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.