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MMsINC code: MMs03572616

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

OCC(NC(=O)c1[nH]cnc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H16N4O3/c19-8-12(18-14(21)11-7-15-9-17-11)13(20)16-6-10-4-2-1-3-5-10/h1-5,7,9,12,19H,6,8H2,(H,15,17)(H,16,20)(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2282 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.02608	SlogP: 0.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0682894	Sterimol/B1: 3.31542	Sterimol/B2: 3.75507	Sterimol/B3: 3.93661
Sterimol/B4: 4.53736	Sterimol/L: 17.4378

Surface and Volume Properties
Accessible surface: 545.735	Positive charged surface: 367.264	Negative charged surface: 178.471	Volume: 268.5
Hydrophobic surface: 373.615	Hydrophilic surface: 172.12

Pharmacophoric Properties
Hydrogen bond donors: 5	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

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Ions/Tautomers related molecules: no related molecules available.