MMsINC Database Search


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MMsINC code: MMs02228258

Type: Ionized
Formula: C₁₆H₁₅N₄O₃-

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)[O-])CC)-c1cnn(C)c1C

InChI:

InChI=1/C16H16N4O3/c1-4-20-8-12(16(22)23)14(21)10-5-6-13(18-15(10)20)11-7-17-19(3)9(11)2/h5-8H,4H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2691 kcal/mol

Physical Properties
Molecular Weight: 311.321 g/mol	logS: -2.72344	SlogP: 0.80612	Reactive groups: 1

Topological Properties
Globularity: 0.0544925	Sterimol/B1: 2.06398	Sterimol/B2: 2.46665	Sterimol/B3: 4.49837
Sterimol/B4: 7.77449	Sterimol/L: 15.9007

Surface and Volume Properties
Accessible surface: 520.178	Positive charged surface: 317.6	Negative charged surface: 202.578	Volume: 286.375
Hydrophobic surface: 326.666	Hydrophilic surface: 193.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02228257
NCID-ZINC01567166