MMsINC Database Search


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MMsINC code: MMs02395759

Type: Neutral
Formula: C₁₃H₁₄N₉+

SMILES:

[NH2+]=C(NN)c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C13H13N9/c14-9-7(11(16)22-17)18-8-10(15)19-12(21-13(8)20-9)6-4-2-1-3-5-6/h1-5H,17H2,(H2,16,22)(H4,14,15,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.905 kcal/mol

Physical Properties
Molecular Weight: 296.318 g/mol	logS: -4.13528	SlogP: -1.7798	Reactive groups: 0

Topological Properties
Globularity: 0.00852617	Sterimol/B1: 2.42661	Sterimol/B2: 2.45855	Sterimol/B3: 4.77342
Sterimol/B4: 5.16956	Sterimol/L: 16.9775

Surface and Volume Properties
Accessible surface: 534.497	Positive charged surface: 365.245	Negative charged surface: 163.303	Volume: 268.25
Hydrophobic surface: 192.384	Hydrophilic surface: 342.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02395760
NCID-ZINC04707918