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MMsINC code: MMs02642663

Type: Tautomer
Formula: C₁₄H₁₆N₄O₃

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)CCC1C(=NNC1=O)C

InChI:

InChI=1/C14H16N4O3/c1-9-12(14(21)18-16-9)6-7-13(20)17-15-8-10-2-4-11(19)5-3-10/h2-5,8,12,19H,6-7H2,1H3,(H,17,20)(H,18,21)/b15-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3372 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.11528	SlogP: 0.7444	Reactive groups: 0

Topological Properties
Globularity: 0.0273511	Sterimol/B1: 2.10105	Sterimol/B2: 2.5502	Sterimol/B3: 4.10742
Sterimol/B4: 6.2259	Sterimol/L: 17.8111

Surface and Volume Properties
Accessible surface: 546.709	Positive charged surface: 340.814	Negative charged surface: 205.895	Volume: 270.125
Hydrophobic surface: 308.126	Hydrophilic surface: 238.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs02642662
PUBCHEM-ZINC00229384