MMsINC Database Search


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MMsINC code: MMs00077840

Type: Ionized
Formula: C₁₁H₁₀N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)C

InChI:

InChI=1/C11H11N3O2/c1-7(11(15)16)14-10-8-4-2-3-5-9(8)12-6-13-10/h2-7H,1H3,(H,15,16)(H,12,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4059 kcal/mol

Physical Properties
Molecular Weight: 216.22 g/mol	logS: -2.82564	SlogP: 0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0589677	Sterimol/B1: 2.23121	Sterimol/B2: 3.71614	Sterimol/B3: 4.69431
Sterimol/B4: 4.74804	Sterimol/L: 12.8897

Surface and Volume Properties
Accessible surface: 412.272	Positive charged surface: 232.151	Negative charged surface: 174.552	Volume: 199.625
Hydrophobic surface: 241.431	Hydrophilic surface: 170.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00077839
ASINEX-ZINC00118564