MMsINC Database Search


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MMsINC code: MMs03801604

Type: Ionized
Formula: C₁₄H₁₅N₅+2

SMILES:

[NH2+]=C(N)c1cc2c3c([nH]c2cc1)cc(cc3)C(=[NH2+])N

InChI:

InChI=1/C14H13N5/c15-13(16)7-2-4-11-10(5-7)9-3-1-8(14(17)18)6-12(9)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)=24.242 kcal/mol

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

Topological Properties
Globularity: 0.0334837	Sterimol/B1: 2.42316	Sterimol/B2: 2.77967	Sterimol/B3: 3.0223
Sterimol/B4: 6.1656	Sterimol/L: 15.3827

Surface and Volume Properties
Accessible surface: 489.025	Positive charged surface: 336.218	Negative charged surface: 143.067	Volume: 246.25
Hydrophobic surface: 215.739	Hydrophilic surface: 273.286

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

search links for this molecule:

Parent related molecule:

MMs03801603
PUBCHEM-ZINC06567618