MMsINC Database Search


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MMsINC code: MMs02418300

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8863 kcal/mol

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

Topological Properties
Globularity: 0.0736041	Sterimol/B1: 2.46885	Sterimol/B2: 2.46907	Sterimol/B3: 4.78997
Sterimol/B4: 5.53461	Sterimol/L: 14.8268

Surface and Volume Properties
Accessible surface: 470.152	Positive charged surface: 363.094	Negative charged surface: 107.057	Volume: 225.625
Hydrophobic surface: 191.038	Hydrophilic surface: 279.114

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.