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MMsINC code: MMs02828842

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O(CCC)c1nc2c([nH]cc2C=2CCNCC=2)cc1

InChI:

InChI=1/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9449 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.56273	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0876803	Sterimol/B1: 2.37413	Sterimol/B2: 3.25296	Sterimol/B3: 3.65924
Sterimol/B4: 8.99391	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 527.252	Positive charged surface: 399.138	Negative charged surface: 128.114	Volume: 263.5
Hydrophobic surface: 383.45	Hydrophilic surface: 143.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02828843
PUBCHEM-ZINC01894220