MMsINC Database Search


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MMsINC code: MMs01300245

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

OC(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O2/c21-16(22)9-8-14-12-20(15-6-2-1-3-7-15)19-17(14)13-5-4-10-18-11-13/h1-12H,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9812 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.15105	SlogP: 3.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0145245	Sterimol/B1: 2.6826	Sterimol/B2: 2.81174	Sterimol/B3: 5.52972
Sterimol/B4: 7.5211	Sterimol/L: 14.805

Surface and Volume Properties
Accessible surface: 533.767	Positive charged surface: 281.028	Negative charged surface: 252.74	Volume: 277.5
Hydrophobic surface: 388.661	Hydrophilic surface: 145.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01300246
ENAMINE-ZINC03188435