MMsINC Database Search


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MMsINC code: MMs02795859

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O1CCCC1CNc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C14H15N3O3/c18-14(19)10-4-1-5-11-12(10)13(17-8-16-11)15-7-9-3-2-6-20-9/h1,4-5,8-9H,2-3,6-7H2,(H,18,19)(H,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1285 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.90656	SlogP: 1.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0513296	Sterimol/B1: 3.29862	Sterimol/B2: 3.31167	Sterimol/B3: 3.33694
Sterimol/B4: 6.47265	Sterimol/L: 14.4917

Surface and Volume Properties
Accessible surface: 483.168	Positive charged surface: 333.994	Negative charged surface: 144.045	Volume: 249.375
Hydrophobic surface: 336.106	Hydrophilic surface: 147.062

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02795860
PUBCHEM-ZINC01292945