MMsINC Database Search


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MMsINC code: MMs02425012

Type: Neutral
Formula: C₁₂H₁₆ClN₅O₄

SMILES:

Clc1nc(N(C)C)c2ncn(c2n1)C1OCC(O)C(O)C1O

InChI:

InChI=1/C12H16ClN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(19)3-22-11/h4-5,7-8,11,19-21H,3H2,1-2H3/t5-,7-,8+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.758 kcal/mol

Physical Properties
Molecular Weight: 329.744 g/mol	logS: -2.50524	SlogP: -0.7473	Reactive groups: 1

Topological Properties
Globularity: 0.0802507	Sterimol/B1: 3.3314	Sterimol/B2: 3.85449	Sterimol/B3: 4.23034
Sterimol/B4: 5.79473	Sterimol/L: 14.9109

Surface and Volume Properties
Accessible surface: 528.053	Positive charged surface: 396.29	Negative charged surface: 131.763	Volume: 272.75
Hydrophobic surface: 360.093	Hydrophilic surface: 167.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.