MMsINC Database Search


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MMsINC code: MMs00275674

Type: Neutral
Formula: C₁₀H₈N₄O₃

SMILES:

OC(=O)c1[nH]cnc1C(=O)Nc1ccncc1

InChI:

InChI=1/C10H8N4O3/c15-9(14-6-1-3-11-4-2-6)7-8(10(16)17)13-5-12-7/h1-5H,(H,12,13)(H,16,17)(H,11,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2447 kcal/mol

Physical Properties
Molecular Weight: 232.199 g/mol	logS: -0.97619	SlogP: 0.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0231879	Sterimol/B1: 2.097	Sterimol/B2: 3.11147	Sterimol/B3: 3.39016
Sterimol/B4: 5.35703	Sterimol/L: 12.8297

Surface and Volume Properties
Accessible surface: 421.333	Positive charged surface: 306.596	Negative charged surface: 114.736	Volume: 196.875
Hydrophobic surface: 235.308	Hydrophilic surface: 186.025

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00275675
ASINEX-ZINC02598907