MMsINC Database Search


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MMsINC code: MMs00002753

Type: Neutral
Formula: C₉H₁₅N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH2+]CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9949 kcal/mol

Physical Properties
Molecular Weight: 165.24 g/mol	logS: -0.23241	SlogP: -1.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0910081	Sterimol/B1: 2.40217	Sterimol/B2: 2.83152	Sterimol/B3: 3.85667
Sterimol/B4: 4.76448	Sterimol/L: 11.6421

Surface and Volume Properties
Accessible surface: 376.646	Positive charged surface: 323.033	Negative charged surface: 53.6121	Volume: 178
Hydrophobic surface: 264.925	Hydrophilic surface: 111.721

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

MMs00002755
ACROSORGANICS-ZINC00011113