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MMsINC code: MMs03698364

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1cc2[nH]cnc2cc1)CO

InChI:

InChI=1/C15H18N4O4/c20-8-13(15(22)19-3-5-23-6-4-19)18-14(21)10-1-2-11-12(7-10)17-9-16-11/h1-2,7,9,13,20H,3-6,8H2,(H,16,17)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8199 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -2.10623	SlogP: -0.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0994552	Sterimol/B1: 2.88671	Sterimol/B2: 4.0192	Sterimol/B3: 4.66161
Sterimol/B4: 5.037	Sterimol/L: 16.9262

Surface and Volume Properties
Accessible surface: 542.126	Positive charged surface: 398.211	Negative charged surface: 143.915	Volume: 287.75
Hydrophobic surface: 372.509	Hydrophilic surface: 169.617

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.