MMsINC Database Search


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MMsINC code: MMs01958848

Type: Ionized
Formula: C₁₁H₁₂N₅O₂-

SMILES:

O=C([O-])C1CCCN(C1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H13N5O2/c17-11(18)7-2-1-3-16(4-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8615 kcal/mol

Physical Properties
Molecular Weight: 246.25 g/mol	logS: -2.27576	SlogP: -0.6808	Reactive groups: 0

Topological Properties
Globularity: 0.052683	Sterimol/B1: 2.72684	Sterimol/B2: 2.78975	Sterimol/B3: 3.44438
Sterimol/B4: 6.57776	Sterimol/L: 13.5213

Surface and Volume Properties
Accessible surface: 435.881	Positive charged surface: 326.803	Negative charged surface: 109.077	Volume: 217.125
Hydrophobic surface: 239.559	Hydrophilic surface: 196.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs01958847
IBS-ZINC06645432