MMsINC Database Search


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MMsINC code: MMs02388422

Type: Neutral
Formula: C₇H₆N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)CC(O)=O

InChI:

InChI=1/C7H6N4O3/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1493 kcal/mol

Physical Properties
Molecular Weight: 194.15 g/mol	logS: -1.04598	SlogP: -0.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0791986	Sterimol/B1: 2.51479	Sterimol/B2: 2.72086	Sterimol/B3: 3.54336
Sterimol/B4: 5.82299	Sterimol/L: 10.9756

Surface and Volume Properties
Accessible surface: 353.093	Positive charged surface: 236.802	Negative charged surface: 116.292	Volume: 155.25
Hydrophobic surface: 123.688	Hydrophilic surface: 229.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02388423
NCID-ZINC04430749