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MMsINC code: MMs03076432

Type: Neutral
Formula: C₁₀H₁₄N₆O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(N)C1=O

InChI:

InChI=1/C10H14N6O4/c1-5-3-15(10(19)16(12)9(5)18)8-2-6(13-14-11)7(4-17)20-8/h3,6-8,17H,2,4,12H2,1H3/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2072 kcal/mol

Physical Properties
Molecular Weight: 282.26 g/mol	logS: -0.6415	SlogP: -0.1857	Reactive groups: 1

Topological Properties
Globularity: 0.186099	Sterimol/B1: 2.90722	Sterimol/B2: 3.34609	Sterimol/B3: 5.65892
Sterimol/B4: 5.94224	Sterimol/L: 12.6659

Surface and Volume Properties
Accessible surface: 479.508	Positive charged surface: 284.314	Negative charged surface: 195.194	Volume: 236.625
Hydrophobic surface: 217.779	Hydrophilic surface: 261.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.