MMsINC Database Search


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MMsINC code: MMs02418303

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(NO)c2nc1

InChI:

InChI=1/C10H13N5O4/c16-2-6-5(17)1-7(19-6)15-4-13-8-9(14-18)11-3-12-10(8)15/h3-7,16-18H,1-2H2,(H,11,12,14)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7953 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.17038	SlogP: -0.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0676302	Sterimol/B1: 2.097	Sterimol/B2: 2.43714	Sterimol/B3: 4.59137
Sterimol/B4: 5.86209	Sterimol/L: 14.7327

Surface and Volume Properties
Accessible surface: 469.824	Positive charged surface: 357.119	Negative charged surface: 112.706	Volume: 226.25
Hydrophobic surface: 184.625	Hydrophilic surface: 285.199

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.