MMsINC Database Search


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MMsINC code: MMs03409451

Type: Ionized
Formula: C₁₀H₉N₆O₄-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])C1=NC=NC2=NC=NC12

InChI:

InChI=1/C10H10N6O4/c17-5(11-2-6(18)19)1-12-10(20)8-7-9(15-3-13-7)16-4-14-8/h3-4,7H,1-2H2,(H,11,17)(H,12,20)(H,18,19)/p-1/t7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3907 kcal/mol

Physical Properties
Molecular Weight: 277.22 g/mol	logS: -2.15457	SlogP: -3.7394	Reactive groups: 0

Topological Properties
Globularity: 0.0531006	Sterimol/B1: 2.2281	Sterimol/B2: 2.26274	Sterimol/B3: 4.70697
Sterimol/B4: 6.34632	Sterimol/L: 16.0416

Surface and Volume Properties
Accessible surface: 482.374	Positive charged surface: 292.55	Negative charged surface: 189.824	Volume: 226.5
Hydrophobic surface: 143.932	Hydrophilic surface: 338.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03409450
PUBCHEM-ZINC05838648