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MMsINC code: MMs03512902

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(N1CCN(CC1)CC)c1cccnc1

InChI:

InChI=1/C12H17N3O/c1-2-14-6-8-15(9-7-14)12(16)11-4-3-5-13-10-11/h3-5,10H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4534 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -0.54082	SlogP: 0.8593	Reactive groups: 0

Topological Properties
Globularity: 0.0877254	Sterimol/B1: 2.22768	Sterimol/B2: 3.0486	Sterimol/B3: 3.36671
Sterimol/B4: 6.03068	Sterimol/L: 13.3763

Surface and Volume Properties
Accessible surface: 440.11	Positive charged surface: 338.575	Negative charged surface: 101.535	Volume: 223.375
Hydrophobic surface: 366.357	Hydrophilic surface: 73.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03512903
PUBCHEM-ZINC06046611