MMsINC Database Search


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MMsINC code: MMs02290699

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

O1Cc2c(nc(nc2)NC(C(=O)[O-])C)-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-8(13(18)19)16-14-15-6-9-7-20-11-5-3-2-4-10(11)12(9)17-14/h2-6,8H,7H2,1H3,(H,18,19)(H,15,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3722 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -3.8374	SlogP: 0.8527	Reactive groups: 0

Topological Properties
Globularity: 0.0351031	Sterimol/B1: 2.20536	Sterimol/B2: 4.1143	Sterimol/B3: 4.664
Sterimol/B4: 5.01686	Sterimol/L: 14.9979

Surface and Volume Properties
Accessible surface: 483.482	Positive charged surface: 298.725	Negative charged surface: 179.829	Volume: 244.5
Hydrophobic surface: 317.236	Hydrophilic surface: 166.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02290698
NCID-ZINC01651210