MMsINC Database Search


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MMsINC code: MMs02899163

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

O(CCCNc1ncnc2c1ccc(c2)C(=O)[O-])CC

InChI:

InChI=1/C14H17N3O3/c1-2-20-7-3-6-15-13-11-5-4-10(14(18)19)8-12(11)16-9-17-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1152 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -3.14361	SlogP: 0.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0109339	Sterimol/B1: 2.37544	Sterimol/B2: 2.3804	Sterimol/B3: 3.46018
Sterimol/B4: 6.60404	Sterimol/L: 18.7928

Surface and Volume Properties
Accessible surface: 535.229	Positive charged surface: 355.074	Negative charged surface: 174.562	Volume: 262.875
Hydrophobic surface: 332.972	Hydrophilic surface: 202.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02899162
PUBCHEM-ZINC02548303