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MMsINC code: MMs02964616

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O(CCNC)c1nc(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C14H17N3O/c1-11-10-13(18-9-8-15-2)17-14(16-11)12-6-4-3-5-7-12/h3-7,10,15H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2518 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.41537	SlogP: 2.05022	Reactive groups: 0

Topological Properties
Globularity: 0.024492	Sterimol/B1: 2.06356	Sterimol/B2: 2.9248	Sterimol/B3: 2.93268
Sterimol/B4: 9.56374	Sterimol/L: 15.2883

Surface and Volume Properties
Accessible surface: 513.482	Positive charged surface: 362.756	Negative charged surface: 145.134	Volume: 252
Hydrophobic surface: 461.423	Hydrophilic surface: 52.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02964617
PUBCHEM-ZINC02947353