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MMsINC code: MMs02231331

Type: Neutral
Formula: C₁₃H₁₆N₅+

SMILES:

[NH2+]=C(Nc1ncccc1C)Nc1ncccc1C

InChI:

InChI=1/C13H15N5/c1-9-5-3-7-15-11(9)17-13(14)18-12-10(2)6-4-8-16-12/h3-8H,1-2H3,(H3,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-66.4718 kcal/mol

Physical Properties
Molecular Weight: 242.306 g/mol	logS: -1.8556	SlogP: 0.73254	Reactive groups: 0

Topological Properties
Globularity: 0.00884906	Sterimol/B1: 2.37937	Sterimol/B2: 2.37958	Sterimol/B3: 2.42652
Sterimol/B4: 7.09435	Sterimol/L: 14.3035

Surface and Volume Properties
Accessible surface: 468.28	Positive charged surface: 330.19	Negative charged surface: 138.09	Volume: 242.5
Hydrophobic surface: 373.713	Hydrophilic surface: 94.567

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

MMs02231332
NCID-ZINC01571139