MMsINC Database Search


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MMsINC code: MMs02865335

Type: Ionized
Formula: C₁₆H₁₅N₆+

SMILES:

[NH2+]=C(N)c1cc2[nH]c(nc2cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7179 kcal/mol

Physical Properties
Molecular Weight: 291.338 g/mol	logS: -4.11934	SlogP: 0.49437	Reactive groups: 0

Topological Properties
Globularity: 0.108181	Sterimol/B1: 2.30741	Sterimol/B2: 4.18041	Sterimol/B3: 4.39459
Sterimol/B4: 6.55092	Sterimol/L: 16.0135

Surface and Volume Properties
Accessible surface: 550.37	Positive charged surface: 361.365	Negative charged surface: 189.004	Volume: 277.875
Hydrophobic surface: 336.293	Hydrophilic surface: 214.077

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs02865334
PUBCHEM-ZINC02047319