MMsINC Database Search


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MMsINC code: MMs02289556

Type: Ionized
Formula: C₁₀H₁₅N₄O₂+

SMILES:

O=C([O-])C([NH3+])Cc1ccc(NC(=[NH2+])N)cc1

InChI:

InChI=1/C10H14N4O2/c11-8(9(15)16)5-6-1-3-7(4-2-6)14-10(12)13/h1-4,8H,5,11H2,(H,15,16)(H4,12,13,14)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.8345 kcal/mol

Physical Properties
Molecular Weight: 223.256 g/mol	logS: -1.66884	SlogP: -3.92483	Reactive groups: 0

Topological Properties
Globularity: 0.0620626	Sterimol/B1: 3.13841	Sterimol/B2: 3.31871	Sterimol/B3: 3.46277
Sterimol/B4: 4.04342	Sterimol/L: 14.8706

Surface and Volume Properties
Accessible surface: 443.678	Positive charged surface: 305.652	Negative charged surface: 138.025	Volume: 211.25
Hydrophobic surface: 153.72	Hydrophilic surface: 289.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 4
Chiral centers: 1

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:

MMs02289555
NCID-ZINC01649598