MMsINC Database Search


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MMsINC code: MMs02552121

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C17H15N3O2/c1-10-15-13(17(21)22)9-14(11-7-8-11)18-16(15)20(19-10)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0222 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -4.52252	SlogP: 1.96982	Reactive groups: 0

Topological Properties
Globularity: 0.0319563	Sterimol/B1: 1.9737	Sterimol/B2: 2.77594	Sterimol/B3: 3.23607
Sterimol/B4: 10.0213	Sterimol/L: 13.4643

Surface and Volume Properties
Accessible surface: 527.257	Positive charged surface: 282.748	Negative charged surface: 238.561	Volume: 280.75
Hydrophobic surface: 405.359	Hydrophilic surface: 121.898

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:

MMs02552120
OAKWOOD-ZINC04294489