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MMsINC code: MMs02319386

Type: Neutral
Formula: C₁₁H₁₂N₅+

SMILES:

[NH2+]=C(N\N=C\c1nccc2c1cccc2)N

InChI:

InChI=1/C11H11N5/c12-11(13)16-15-7-10-9-4-2-1-3-8(9)5-6-14-10/h1-7H,(H4,12,13,16)/p+1/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.80339 kcal/mol

Physical Properties
Molecular Weight: 214.252 g/mol	logS: -2.66649	SlogP: -0.7679	Reactive groups: 0

Topological Properties
Globularity: 1.48988e-08	Sterimol/B1: 2.09738	Sterimol/B2: 2.09765	Sterimol/B3: 4.47367
Sterimol/B4: 5.26822	Sterimol/L: 14.4845

Surface and Volume Properties
Accessible surface: 440.807	Positive charged surface: 305.159	Negative charged surface: 124.52	Volume: 209.25
Hydrophobic surface: 244.096	Hydrophilic surface: 196.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02319387
NCID-ZINC01686494