MMsINC Database Search


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MMsINC code: MMs02412505

Type: Neutral
Formula: C₁₀H₁₇N₅+2

SMILES:

[NH2+]=C(NC(C)c1ccccc1)NC(=[NH2+])N

InChI:

InChI=1/C10H15N5/c1-7(8-5-3-2-4-6-8)14-10(13)15-9(11)12/h2-7H,1H3,(H6,11,12,13,14,15)/p+2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-98.7939 kcal/mol

Physical Properties
Molecular Weight: 207.281 g/mol	logS: -2.3867	SlogP: -2.7888	Reactive groups: 0

Topological Properties
Globularity: 0.175189	Sterimol/B1: 3.09215	Sterimol/B2: 3.53778	Sterimol/B3: 3.77913
Sterimol/B4: 6.06356	Sterimol/L: 12.0587

Surface and Volume Properties
Accessible surface: 441.482	Positive charged surface: 320.933	Negative charged surface: 120.549	Volume: 216.375
Hydrophobic surface: 225.744	Hydrophilic surface: 215.738

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

MMs02412507
NCID-ZINC04887131