MMsINC Database Search


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MMsINC code: MMs00010250

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[NH2+]=C(Nc1ccccc1)Nc1ccccc1

InChI:

InChI=1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.0309 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.42842	SlogP: 1.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0562766	Sterimol/B1: 2.89651	Sterimol/B2: 2.93724	Sterimol/B3: 3.25564
Sterimol/B4: 3.77823	Sterimol/L: 15.3438

Surface and Volume Properties
Accessible surface: 451.864	Positive charged surface: 277.82	Negative charged surface: 174.044	Volume: 222
Hydrophobic surface: 360.513	Hydrophilic surface: 91.351

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

MMs00010251
ACROSORGANICS-ZINC01648380