MMsINC Database Search


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MMsINC code: MMs02460169

Type: Neutral
Formula: C₉H₁₃ClN₄O₃

SMILES:

Clc1ncnc(NC2COC(CO)C2O)c1N

InChI:

InChI=1/C9H13ClN4O3/c10-8-6(11)9(13-3-12-8)14-4-2-17-5(1-15)7(4)16/h3-5,7,15-16H,1-2,11H2,(H,12,13,14)/t4-,5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5833 kcal/mol

Physical Properties
Molecular Weight: 260.681 g/mol	logS: -1.04829	SlogP: -0.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0759898	Sterimol/B1: 2.51823	Sterimol/B2: 3.26591	Sterimol/B3: 3.36138
Sterimol/B4: 5.895	Sterimol/L: 14.2956

Surface and Volume Properties
Accessible surface: 444.891	Positive charged surface: 307.484	Negative charged surface: 137.406	Volume: 217.25
Hydrophobic surface: 230.397	Hydrophilic surface: 214.494

Pharmacophoric Properties
Hydrogen bond donors: 4	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.