MMsINC Database Search


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MMsINC code: MMs00052948

Type: Neutral
Formula: C₁₀H₁₇N₃+2

SMILES:

[nH+]1ccc(cc1N1CC[NH2+]CC1)C

InChI:

InChI=1/C10H15N3/c1-9-2-3-12-10(8-9)13-6-4-11-5-7-13/h2-3,8,11H,4-7H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6448 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.70633	SlogP: -0.80748	Reactive groups: 0

Topological Properties
Globularity: 0.0839543	Sterimol/B1: 2.25399	Sterimol/B2: 2.9799	Sterimol/B3: 3.88029
Sterimol/B4: 5.98537	Sterimol/L: 11.6672

Surface and Volume Properties
Accessible surface: 404.284	Positive charged surface: 350.739	Negative charged surface: 53.5449	Volume: 195.125
Hydrophobic surface: 292.802	Hydrophilic surface: 111.482

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

MMs00052949
APOLLO-ZINC02529844