MMsINC Database Search


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MMsINC code: MMs03204374

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

Oc1c2ncccc2c2nc(n(c2c1)C)N

InChI:

InChI=1/C11H10N4O/c1-15-7-5-8(16)10-6(3-2-4-13-10)9(7)14-11(15)12/h2-5,16H,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9231 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -2.2478	SlogP: 1.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0106465	Sterimol/B1: 2.17672	Sterimol/B2: 2.51836	Sterimol/B3: 3.8507
Sterimol/B4: 5.30015	Sterimol/L: 12.27

Surface and Volume Properties
Accessible surface: 404.649	Positive charged surface: 288.734	Negative charged surface: 110.35	Volume: 196.375
Hydrophobic surface: 243.487	Hydrophilic surface: 161.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.