MMsINC Database Search


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MMsINC code: MMs02888064

Type: Neutral
Formula: C₁₄H₂₃N₅O

SMILES:

OCCCCCCCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H23N5O/c15-13-12-14(17-10-16-13)19(11-18-12)8-6-4-2-1-3-5-7-9-20/h10-11,20H,1-9H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8472 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -3.54829	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0332848	Sterimol/B1: 2.43575	Sterimol/B2: 2.52455	Sterimol/B3: 4.01194
Sterimol/B4: 6.59204	Sterimol/L: 20.4186

Surface and Volume Properties
Accessible surface: 579.859	Positive charged surface: 483.307	Negative charged surface: 96.5515	Volume: 283.375
Hydrophobic surface: 371.207	Hydrophilic surface: 208.652

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.