MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02265930

Type: Ionized
Formula: C₁₁H₁₃N₅O₄

SMILES:

O1C2Cc3[n+](c4c(n3C1C([O-])C2O)N=C(NC4=O)N)C

InChI:

InChI=1/C11H13N5O4/c1-15-4-2-3-6(17)7(18)10(20-3)16(4)8-5(15)9(19)14-11(12)13-8/h3,6-7,10,17H,2H2,1H3,(H3,12,13,14,19)/t3-,6-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.4947 kcal/mol

Physical Properties
Molecular Weight: 279.256 g/mol	logS: -0.82503	SlogP: -1.92963	Reactive groups: 0

Topological Properties
Globularity: 0.0706885	Sterimol/B1: 1.969	Sterimol/B2: 2.80749	Sterimol/B3: 3.49829
Sterimol/B4: 8.21098	Sterimol/L: 12.4951

Surface and Volume Properties
Accessible surface: 439.839	Positive charged surface: 311.206	Negative charged surface: 128.633	Volume: 228.75
Hydrophobic surface: 150.344	Hydrophilic surface: 289.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 2
Chiral centers: 4

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:

MMs02265929
NCID-ZINC01616462