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MMsINC code: MMs02231308

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[NH2+]=C(NC(C)c1ccccc1)N

InChI:

InChI=1/C9H13N3/c1-7(12-9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H4,10,11,12)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-47.5848 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -1.9818	SlogP: -0.4935	Reactive groups: 0

Topological Properties
Globularity: 0.185936	Sterimol/B1: 3.3283	Sterimol/B2: 3.4781	Sterimol/B3: 3.76013
Sterimol/B4: 4.63055	Sterimol/L: 11.8661

Surface and Volume Properties
Accessible surface: 385.726	Positive charged surface: 267.404	Negative charged surface: 118.322	Volume: 178
Hydrophobic surface: 230.96	Hydrophilic surface: 154.766

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

MMs02231309
NCID-ZINC01571111