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MMsINC code: MMs00055157

Type: Ionized
Formula: C₁₁H₁₇N₄O+

SMILES:

O=C(Nc1ncccc1)CN1CC[NH2+]CC1

InChI:

InChI=1/C11H16N4O/c16-11(9-15-7-5-12-6-8-15)14-10-3-1-2-4-13-10/h1-4,12H,5-9H2,(H,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0914 kcal/mol

Physical Properties
Molecular Weight: 221.284 g/mol	logS: -0.42937	SlogP: -1.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0624946	Sterimol/B1: 2.33983	Sterimol/B2: 3.24436	Sterimol/B3: 4.07738
Sterimol/B4: 4.17791	Sterimol/L: 14.6744

Surface and Volume Properties
Accessible surface: 460.301	Positive charged surface: 369.306	Negative charged surface: 90.9956	Volume: 222.875
Hydrophobic surface: 338.251	Hydrophilic surface: 122.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00055156
APOLLO-ZINC02577018