MMsINC Database Search


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MMsINC code: MMs02473102

Type: Ionized
Formula: C₁₁H₁₂ClN₄O₄-

SMILES:

Clc1ncnc2n(cnc12)C1OC(C(O)C)C(O)C1[O-]

InChI:

InChI=1/C11H12ClN4O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3/q-1/t4-,6+,7-,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6527 kcal/mol

Physical Properties
Molecular Weight: 299.694 g/mol	logS: -2.37482	SlogP: 0.0134	Reactive groups: 0

Topological Properties
Globularity: 0.130548	Sterimol/B1: 2.38391	Sterimol/B2: 2.58354	Sterimol/B3: 5.17407
Sterimol/B4: 5.91299	Sterimol/L: 14.3368

Surface and Volume Properties
Accessible surface: 474.389	Positive charged surface: 269.988	Negative charged surface: 204.4	Volume: 241.875
Hydrophobic surface: 254.011	Hydrophilic surface: 220.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02473101
NCID-ZINC05543758