MMsINC Database Search


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MMsINC code: MMs02323999

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2[n+]([O-])c([N+]([O-])(CC)CC)n(c12)C)C

InChI:

InChI=1/C12H19N5O4/c1-6-17(21,7-2)11-13(3)8-9(16(11)20)14(4)12(19)15(5)10(8)18/h6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0235 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -2.53848	SlogP: 0.5044	Reactive groups: 0

Topological Properties
Globularity: 0.133575	Sterimol/B1: 2.44427	Sterimol/B2: 3.88946	Sterimol/B3: 5.71834
Sterimol/B4: 5.86038	Sterimol/L: 13.4847

Surface and Volume Properties
Accessible surface: 486.194	Positive charged surface: 362	Negative charged surface: 124.193	Volume: 267.5
Hydrophobic surface: 345.414	Hydrophilic surface: 140.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.