MMsINC Database Search


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MMsINC code: MMs02613497

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ncccc1)C

InChI:

InChI=1/C15H18N4O/c1-11-17-14(13-4-2-3-7-16-13)10-15(18-11)19-8-5-12(20)6-9-19/h2-4,7,10,12,20H,5-6,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7564 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -1.97438	SlogP: 1.80812	Reactive groups: 0

Topological Properties
Globularity: 0.0317345	Sterimol/B1: 1.969	Sterimol/B2: 2.78878	Sterimol/B3: 3.47627
Sterimol/B4: 8.93356	Sterimol/L: 15.4244

Surface and Volume Properties
Accessible surface: 516.521	Positive charged surface: 378.166	Negative charged surface: 138.354	Volume: 267
Hydrophobic surface: 412.971	Hydrophilic surface: 103.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.