MMsINC Database Search


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MMsINC code: MMs00128157

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)N(CCO)C)C

InChI:

InChI=1/C9H13N5O3/c1-13(3-4-15)8-10-5-6(11-8)14(2)9(17)12-7(5)16/h15H,3-4H2,1-2H3,(H,10,11)(H,12,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.5449 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -1.22692	SlogP: -0.8622	Reactive groups: 0

Topological Properties
Globularity: 0.0676101	Sterimol/B1: 1.969	Sterimol/B2: 2.61839	Sterimol/B3: 3.62549
Sterimol/B4: 7.11961	Sterimol/L: 12.4185

Surface and Volume Properties
Accessible surface: 434.813	Positive charged surface: 348.967	Negative charged surface: 85.8457	Volume: 206.875
Hydrophobic surface: 217.365	Hydrophilic surface: 217.448

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.