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MMsINC code: MMs02183968

Type: Ionized
Formula: C₁₀H₁₆N₇O+

SMILES:

O=C(NCC[NH3+])CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H15N7O/c11-2-3-13-7(18)1-4-17-6-16-8-9(12)14-5-15-10(8)17/h5-6H,1-4,11H2,(H,13,18)(H2,12,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0242 kcal/mol

Physical Properties
Molecular Weight: 250.286 g/mol	logS: -1.11955	SlogP: -1.5769	Reactive groups: 0

Topological Properties
Globularity: 0.035567	Sterimol/B1: 2.55698	Sterimol/B2: 2.81792	Sterimol/B3: 3.37246
Sterimol/B4: 6.33738	Sterimol/L: 16.7861

Surface and Volume Properties
Accessible surface: 495.207	Positive charged surface: 416.361	Negative charged surface: 78.8457	Volume: 235.375
Hydrophobic surface: 206.262	Hydrophilic surface: 288.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02183967
MDPI-ZINC03852580