MMsINC Database Search


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MMsINC code: MMs02599005

Type: Ionized
Formula: C₁₈H₁₇N₄O₂-

SMILES:

O=C([O-])c1cnc2c(cc(N(C)C)cc2)c1Nc1cc(N)ccc1

InChI:

InChI=1/C18H18N4O2/c1-22(2)13-6-7-16-14(9-13)17(15(10-20-16)18(23)24)21-12-5-3-4-11(19)8-12/h3-10H,19H2,1-2H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1014 kcal/mol

Physical Properties
Molecular Weight: 321.36 g/mol	logS: -3.47188	SlogP: 1.9901	Reactive groups: 0

Topological Properties
Globularity: 0.093878	Sterimol/B1: 2.66584	Sterimol/B2: 2.73597	Sterimol/B3: 4.4152
Sterimol/B4: 10.1564	Sterimol/L: 12.8041

Surface and Volume Properties
Accessible surface: 548.832	Positive charged surface: 373.525	Negative charged surface: 172.602	Volume: 306.625
Hydrophobic surface: 382.071	Hydrophilic surface: 166.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02599004
OTAVA-ZINC05511015