MMsINC Database Search


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MMsINC code: MMs02116745

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O1c2cc(NC(=O)NCCCn3ccnc3)ccc2OC1

InChI:

InChI=1/C14H16N4O3/c19-14(16-4-1-6-18-7-5-15-9-18)17-11-2-3-12-13(8-11)21-10-20-12/h2-3,5,7-9H,1,4,6,10H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4566 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -1.87763	SlogP: 2.09	Reactive groups: 0

Topological Properties
Globularity: 0.0253669	Sterimol/B1: 2.96129	Sterimol/B2: 2.97796	Sterimol/B3: 3.60664
Sterimol/B4: 4.81976	Sterimol/L: 19.4678

Surface and Volume Properties
Accessible surface: 547.717	Positive charged surface: 405.593	Negative charged surface: 142.124	Volume: 267.25
Hydrophobic surface: 388.275	Hydrophilic surface: 159.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.