MMsINC Database Search


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MMsINC code: MMs02214754

Type: Neutral
Formula: C₉H₁₁IN₄O₂

SMILES:

Ic1[nH]c2c(n1)N(CC)C(=O)N(CC)C2=O

InChI:

InChI=1/C9H11IN4O2/c1-3-13-6-5(11-8(10)12-6)7(15)14(4-2)9(13)16/h3-4H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.6554 kcal/mol

Physical Properties
Molecular Weight: 334.117 g/mol	logS: -3.042	SlogP: 1.4363	Reactive groups: 0

Topological Properties
Globularity: 0.0981341	Sterimol/B1: 2.25869	Sterimol/B2: 2.31243	Sterimol/B3: 3.46355
Sterimol/B4: 8.48309	Sterimol/L: 12.5439

Surface and Volume Properties
Accessible surface: 443.541	Positive charged surface: 233.645	Negative charged surface: 209.896	Volume: 218.875
Hydrophobic surface: 287.058	Hydrophilic surface: 156.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.