MMsINC Database Search


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MMsINC code: MMs02795971

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

OC(=O)c1c2c(ncnc2Nc2ccc(NC(=O)C)cc2)ccc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)20-11-5-7-12(8-6-11)21-16-15-13(17(23)24)3-2-4-14(15)18-9-19-16/h2-9H,1H3,(H,20,22)(H,23,24)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9807 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.24485	SlogP: 3.03	Reactive groups: 0

Topological Properties
Globularity: 0.0270075	Sterimol/B1: 2.80584	Sterimol/B2: 3.42123	Sterimol/B3: 5.01156
Sterimol/B4: 5.08333	Sterimol/L: 17.3774

Surface and Volume Properties
Accessible surface: 549.136	Positive charged surface: 325.612	Negative charged surface: 218.87	Volume: 289.875
Hydrophobic surface: 354.934	Hydrophilic surface: 194.202

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02795972
PUBCHEM-ZINC01293059