MMsINC Database Search


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MMsINC code: MMs03605057

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

OC=1NC(=O)NC(=O)C=1\C=N\CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H14N4O3/c20-13-11(14(21)19-15(22)18-13)8-16-6-5-9-7-17-12-4-2-1-3-10(9)12/h1-4,7-8,17H,5-6H2,(H3,18,19,20,21,22)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3598 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.63252	SlogP: 1.39017	Reactive groups: 0

Topological Properties
Globularity: 0.0198733	Sterimol/B1: 2.35555	Sterimol/B2: 2.52985	Sterimol/B3: 3.43351
Sterimol/B4: 6.98527	Sterimol/L: 17.1386

Surface and Volume Properties
Accessible surface: 534.047	Positive charged surface: 339.614	Negative charged surface: 189.713	Volume: 267.875
Hydrophobic surface: 279.879	Hydrophilic surface: 254.168

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.