MMsINC Database Search


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MMsINC code: MMs02899096

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

OCCCCCNc1ncnc2c1c(ccc2)C(=O)[O-]

InChI:

InChI=1/C14H17N3O3/c18-8-3-1-2-7-15-13-12-10(14(19)20)5-4-6-11(12)16-9-17-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2612 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -2.87476	SlogP: 0.5678	Reactive groups: 0

Topological Properties
Globularity: 0.0192457	Sterimol/B1: 2.51375	Sterimol/B2: 2.94076	Sterimol/B3: 4.17755
Sterimol/B4: 6.49572	Sterimol/L: 16.4446

Surface and Volume Properties
Accessible surface: 508.966	Positive charged surface: 342.217	Negative charged surface: 161.571	Volume: 257.875
Hydrophobic surface: 317.413	Hydrophilic surface: 191.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02899095
PUBCHEM-ZINC02548179