MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03092545

Type: Neutral
Formula: C₇H₆N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)C(OC)=O

InChI:

InChI=1/C7H6N4O3/c1-14-7(13)11-3-10-4-5(11)8-2-9-6(4)12/h2-3H,1H3,(H,8,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6653 kcal/mol

Physical Properties
Molecular Weight: 194.15 g/mol	logS: -1.51427	SlogP: -0.0992	Reactive groups: 0

Topological Properties
Globularity: 0.00964468	Sterimol/B1: 2.373	Sterimol/B2: 2.3771	Sterimol/B3: 3.67699
Sterimol/B4: 4.3904	Sterimol/L: 12.0993

Surface and Volume Properties
Accessible surface: 358.875	Positive charged surface: 255.869	Negative charged surface: 103.006	Volume: 158.125
Hydrophobic surface: 178.835	Hydrophilic surface: 180.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.