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PUBCHEM-ZINC03872186

MMsINC code: MMs03081042

Type: Neutral
Formula: C₁₅H₂₃N₅O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(CCCN=C(N)N)C(O)=O

InChI:

InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9662 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.38 g/mol	logS: -1.64181	SlogP: -1.11503	Reactive groups: 0

Topological Properties
Globularity: 0.0847049	Sterimol/B1: 2.77753	Sterimol/B2: 4.33426	Sterimol/B3: 5.43526
Sterimol/B4: 7.54389	Sterimol/L: 15.0705

Surface and Volume Properties
Accessible surface: 616.809	Positive charged surface: 415.39	Negative charged surface: 201.419	Volume: 313.25
Hydrophobic surface: 259.329	Hydrophilic surface: 357.48

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03081043
PUBCHEM-ZINC03872186