MMsINC Database Search


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MMsINC code: MMs03331364

Type: Ionized
Formula: C₁₇H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc2nc3c4c(n(c3nc2cc1)CC)cccc4

InChI:

InChI=1/C17H13N3O2/c1-2-20-14-6-4-3-5-11(14)15-16(20)19-12-8-7-10(17(21)22)9-13(12)18-15/h3-9H,2H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2351 kcal/mol

Physical Properties
Molecular Weight: 290.302 g/mol	logS: -4.95015	SlogP: 2.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0218733	Sterimol/B1: 2.0913	Sterimol/B2: 2.49807	Sterimol/B3: 3.41203
Sterimol/B4: 8.24482	Sterimol/L: 15.5276

Surface and Volume Properties
Accessible surface: 510.091	Positive charged surface: 270.309	Negative charged surface: 233.812	Volume: 267
Hydrophobic surface: 359.227	Hydrophilic surface: 150.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03331363
PUBCHEM-ZINC05636429