MMsINC Database Search


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MMsINC code: MMs03204758

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C1N=CNc2n(cnc12)CCCNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H15N5O3/c21-14-12-13(17-8-18-14)20(9-19-12)7-1-6-16-11-4-2-10(3-5-11)15(22)23/h2-5,8-9,16H,1,6-7H2,(H,22,23)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0862 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -2.81211	SlogP: 1.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0559921	Sterimol/B1: 2.61175	Sterimol/B2: 3.51561	Sterimol/B3: 4.34879
Sterimol/B4: 5.25361	Sterimol/L: 18.8993

Surface and Volume Properties
Accessible surface: 549.682	Positive charged surface: 353.743	Negative charged surface: 195.939	Volume: 283.875
Hydrophobic surface: 299.033	Hydrophilic surface: 250.649

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03204759
PUBCHEM-ZINC05117169