MMsINC Database Search


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MMsINC code: MMs02291345

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[NH2+]=C(N(Cc1ccccc1)C)N

InChI:

InChI=1/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.0689 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -1.5486	SlogP: -0.5414	Reactive groups: 0

Topological Properties
Globularity: 0.156549	Sterimol/B1: 3.34821	Sterimol/B2: 3.38261	Sterimol/B3: 3.60822
Sterimol/B4: 4.25313	Sterimol/L: 11.329

Surface and Volume Properties
Accessible surface: 377.391	Positive charged surface: 278.863	Negative charged surface: 98.5275	Volume: 178.875
Hydrophobic surface: 257.962	Hydrophilic surface: 119.429

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

MMs02291346
NCID-ZINC01652060