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MMsINC code: MMs02231315

Type: Neutral
Formula: C₁₀H₁₆N₃+

SMILES:

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

InChI:

InChI=1/C10H15N3/c1-8(13-10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,11,12,13)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.2361 kcal/mol

Physical Properties
Molecular Weight: 178.259 g/mol	logS: -2.04327	SlogP: -0.71903	Reactive groups: 0

Topological Properties
Globularity: 0.226259	Sterimol/B1: 3.23453	Sterimol/B2: 3.74152	Sterimol/B3: 3.93539
Sterimol/B4: 5.68736	Sterimol/L: 10.9544

Surface and Volume Properties
Accessible surface: 411.299	Positive charged surface: 289.577	Negative charged surface: 121.722	Volume: 195.5
Hydrophobic surface: 263.783	Hydrophilic surface: 147.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs02231316
NCID-ZINC01571118