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MMsINC code: MMs02297385

Type: Ionized
Formula: C₁₅H₂₂N₅O+

SMILES:

O=C(NCC[NH+](CC)CC)c1cc2c(nc1N)ccnc2

InChI:

InChI=1/C15H21N5O/c1-3-20(4-2)8-7-18-15(21)12-9-11-10-17-6-5-13(11)19-14(12)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,16,19)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8134 kcal/mol

Physical Properties
Molecular Weight: 288.375 g/mol	logS: -1.42147	SlogP: -0.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0513884	Sterimol/B1: 2.63034	Sterimol/B2: 2.67738	Sterimol/B3: 4.44313
Sterimol/B4: 6.46645	Sterimol/L: 17.2907

Surface and Volume Properties
Accessible surface: 555.487	Positive charged surface: 428.053	Negative charged surface: 122.541	Volume: 291.875
Hydrophobic surface: 362.366	Hydrophilic surface: 193.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02297384
NCID-ZINC01659885