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MMsINC code: MMs02189888

Type: Neutral
Formula: C₁₄H₁₆N₅+

SMILES:

[nH+]1c2ncnc(NC(Cc3ccccc3)C)c2[nH]c1

InChI:

InChI=1/C14H15N5/c1-10(7-11-5-3-2-4-6-11)19-14-12-13(16-8-15-12)17-9-18-14/h2-6,8-10H,7H2,1H3,(H2,15,16,17,18,19)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7263 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -3.71185	SlogP: 1.81507	Reactive groups: 0

Topological Properties
Globularity: 0.239211	Sterimol/B1: 2.24983	Sterimol/B2: 2.77051	Sterimol/B3: 5.19135
Sterimol/B4: 7.93849	Sterimol/L: 12.0184

Surface and Volume Properties
Accessible surface: 498.837	Positive charged surface: 370.058	Negative charged surface: 128.779	Volume: 255.25
Hydrophobic surface: 308.187	Hydrophilic surface: 190.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs02189889
NANOSIN-ZINC00048044