MMsINC Database Search


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MMsINC code: MMs02250946

Type: Neutral
Formula: C₁₂H₁₃N₄+

SMILES:

[NH2+]=C(N\N=C\c1cc2c(cc1)cccc2)N

InChI:

InChI=1/C12H12N4/c13-12(14)16-15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H4,13,14,16)/p+1/b15-8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.63602 kcal/mol

Physical Properties
Molecular Weight: 213.264 g/mol	logS: -3.77171	SlogP: -0.1629	Reactive groups: 0

Topological Properties
Globularity: 5.46875e-07	Sterimol/B1: 2.09781	Sterimol/B2: 2.10267	Sterimol/B3: 3.81258
Sterimol/B4: 4.44665	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 447.934	Positive charged surface: 290.667	Negative charged surface: 147.153	Volume: 214.5
Hydrophobic surface: 270.748	Hydrophilic surface: 177.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02250948
NCID-ZINC01597014