MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02388073

Type: Neutral
Formula: C₁₄H₁₇N₅+2

SMILES:

[NH2+]=C(Nc1ccccc1-c1ccccc1)NC(=[NH2+])N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-65.0763 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -4.54183	SlogP: -1.456	Reactive groups: 0

Topological Properties
Globularity: 0.164249	Sterimol/B1: 3.38332	Sterimol/B2: 4.10224	Sterimol/B3: 4.10861
Sterimol/B4: 7.21555	Sterimol/L: 12.6242

Surface and Volume Properties
Accessible surface: 482.321	Positive charged surface: 338.25	Negative charged surface: 143.539	Volume: 256.25
Hydrophobic surface: 295.97	Hydrophilic surface: 186.351

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02388075
NCID-ZINC04430152