MMsINC Database Search


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MMsINC code: MMs03698367

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7822 kcal/mol

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

Topological Properties
Globularity: 0.0573583	Sterimol/B1: 3.04411	Sterimol/B2: 3.76148	Sterimol/B3: 4.49796
Sterimol/B4: 4.97623	Sterimol/L: 17.6527

Surface and Volume Properties
Accessible surface: 545.479	Positive charged surface: 400.452	Negative charged surface: 145.027	Volume: 287.875
Hydrophobic surface: 372.489	Hydrophilic surface: 172.99

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.