MMsINC Database Search


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MMsINC code: MMs03801323

Type: Ionized
Formula: C₁₄H₁₅N₅+2

SMILES:

[NH2+]=C(N)c1cc2c3cc(ccc3[nH]c2cc1)C(=[NH2+])N

InChI:

InChI=1/C14H13N5/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6,19H,(H3,15,16)(H3,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3148 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -4.37844	SlogP: -1.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0519364	Sterimol/B1: 3.16969	Sterimol/B2: 3.25107	Sterimol/B3: 3.73136
Sterimol/B4: 5.21637	Sterimol/L: 13.9824

Surface and Volume Properties
Accessible surface: 492.264	Positive charged surface: 337.153	Negative charged surface: 143.941	Volume: 247.25
Hydrophobic surface: 218.718	Hydrophilic surface: 273.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs03801322
PUBCHEM-ZINC06567343