MMsINC Database Search


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MMsINC code: MMs02129938

Type: Neutral
Formula: C₁₀H₁₇N₅+2

SMILES:

[NH2+]=C(Nc1cccc(C)c1C)NC(=[NH2+])N

InChI:

InChI=1/C10H15N5/c1-6-4-3-5-8(7(6)2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-87.4033 kcal/mol

Physical Properties
Molecular Weight: 207.281 g/mol	logS: -2.74984	SlogP: -2.50616	Reactive groups: 0

Topological Properties
Globularity: 0.105447	Sterimol/B1: 2.94971	Sterimol/B2: 3.08431	Sterimol/B3: 3.39836
Sterimol/B4: 5.56113	Sterimol/L: 13.126

Surface and Volume Properties
Accessible surface: 436.837	Positive charged surface: 324.444	Negative charged surface: 112.393	Volume: 213.375
Hydrophobic surface: 233.505	Hydrophilic surface: 203.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02129939
MAYBRIDGE-ZINC00089329