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MMsINC code: MMs02265276

Type: Ionized
Formula: C₁₄H₁₄N₃O₃-

SMILES:

O=C(NC(CCC)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H15N3O3/c1-2-5-11(14(19)20)17-13(18)12-8-15-9-6-3-4-7-10(9)16-12/h3-4,6-8,11H,2,5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0046 kcal/mol

Physical Properties
Molecular Weight: 272.284 g/mol	logS: -2.28362	SlogP: 0.2782	Reactive groups: 0

Topological Properties
Globularity: 0.0903603	Sterimol/B1: 2.44598	Sterimol/B2: 2.89378	Sterimol/B3: 4.96466
Sterimol/B4: 6.27395	Sterimol/L: 15.0786

Surface and Volume Properties
Accessible surface: 505.867	Positive charged surface: 299.207	Negative charged surface: 206.66	Volume: 255.25
Hydrophobic surface: 327.184	Hydrophilic surface: 178.683

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

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Parent related molecule:

MMs02265275
NCID-ZINC01615666