MMsINC Database Search


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MMsINC code: MMs02395024

Type: Ionized
Formula: C₁₄H₁₆N₅+

SMILES:

[NH2+]=C(NC(Nc1ccc(cc1)-c1ccccc1)=N)N

InChI:

InChI=1/C14H15N5/c15-13(16)19-14(17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H6,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-69.5955 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -4.56622	SlogP: 0.36367	Reactive groups: 0

Topological Properties
Globularity: 0.0190801	Sterimol/B1: 2.53822	Sterimol/B2: 2.98526	Sterimol/B3: 3.73821
Sterimol/B4: 4.09167	Sterimol/L: 17.7281

Surface and Volume Properties
Accessible surface: 507.47	Positive charged surface: 329.382	Negative charged surface: 173.589	Volume: 256.125
Hydrophobic surface: 307.403	Hydrophilic surface: 200.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02395022
NCID-ZINC04706409