MMsINC Database Search


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MMsINC code: MMs02841579

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CNN1CCCCC1

InChI:

InChI=1/C12H17N5O4/c18-11(9-14-16-6-2-1-3-7-16)15-13-8-10-4-5-12(21-10)17(19)20/h4-5,8,14H,1-3,6-7,9H2,(H,15,18)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9173 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -2.7357	SlogP: 0.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0336337	Sterimol/B1: 2.56175	Sterimol/B2: 3.60161	Sterimol/B3: 3.64545
Sterimol/B4: 6.36088	Sterimol/L: 19.2638

Surface and Volume Properties
Accessible surface: 564.155	Positive charged surface: 360.659	Negative charged surface: 203.496	Volume: 268.25
Hydrophobic surface: 347.541	Hydrophilic surface: 216.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.