MMsINC Database Search


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MMsINC code: MMs02039053

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCCOC)C

InChI:

InChI=1/C17H19N5O4/c1-21-14-13(15(24)20-17(21)25)22(16(19-14)18-8-9-26-2)10-12(23)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,19)(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2255 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -3.43441	SlogP: 1.3903	Reactive groups: 0

Topological Properties
Globularity: 0.0885406	Sterimol/B1: 3.33491	Sterimol/B2: 4.05278	Sterimol/B3: 5.27328
Sterimol/B4: 7.80669	Sterimol/L: 15.6653

Surface and Volume Properties
Accessible surface: 623.031	Positive charged surface: 446.015	Negative charged surface: 177.017	Volume: 325.5
Hydrophobic surface: 444.732	Hydrophilic surface: 178.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.