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MMsINC code: MMs01000893

Type: Neutral
Formula: C₁₁H₁₇N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)CC

InChI:

InChI=1/C11H16N6/c1-2-16-3-5-17(6-4-16)11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.875 kcal/mol

Physical Properties
Molecular Weight: 233.299 g/mol	logS: -2.06016	SlogP: -0.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0447661	Sterimol/B1: 3.08681	Sterimol/B2: 3.2021	Sterimol/B3: 3.69058
Sterimol/B4: 5.65107	Sterimol/L: 14.2975

Surface and Volume Properties
Accessible surface: 458.521	Positive charged surface: 405.524	Negative charged surface: 52.9968	Volume: 231.625
Hydrophobic surface: 291.12	Hydrophilic surface: 167.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01000894
CHEMDIV-ZINC06721358