MMsINC Database Search


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MMsINC code: MMs00020003

Type: Neutral
Formula: C₉H₁₅N₃+2

SMILES:

[NH2+]1CCN(CC1)c1cc[nH+]cc1

InChI:

InChI=1/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1151 kcal/mol

Physical Properties
Molecular Weight: 165.24 g/mol	logS: 0.07885	SlogP: -1.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0845073	Sterimol/B1: 2.42502	Sterimol/B2: 2.98651	Sterimol/B3: 3.64685
Sterimol/B4: 4.71776	Sterimol/L: 11.4522

Surface and Volume Properties
Accessible surface: 375.109	Positive charged surface: 346.101	Negative charged surface: 29.008	Volume: 178.125
Hydrophobic surface: 233.984	Hydrophilic surface: 141.125

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

MMs00020005
ALFAAESAR-ZINC00155383