MMsINC Database Search


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MMsINC code: MMs01352653

Type: Neutral
Formula: C₁₂H₁₁N₄+

SMILES:

[NH2+]=C1N(Cc2c1cccc2)c1ncccn1

InChI:

InChI=1/C12H10N4/c13-11-10-5-2-1-4-9(10)8-16(11)12-14-6-3-7-15-12/h1-7,13H,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.90227 kcal/mol

Physical Properties
Molecular Weight: 211.248 g/mol	logS: -3.05225	SlogP: 0.2689	Reactive groups: 0

Topological Properties
Globularity: 0.00640597	Sterimol/B1: 2.39271	Sterimol/B2: 2.39537	Sterimol/B3: 3.32766
Sterimol/B4: 5.05363	Sterimol/L: 13.6537

Surface and Volume Properties
Accessible surface: 413.474	Positive charged surface: 291.74	Negative charged surface: 121.734	Volume: 204.125
Hydrophobic surface: 332.301	Hydrophilic surface: 81.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01352654
ENAMINE-ZINC03289754