MMsINC Database Search


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MMsINC code: MMs02098776

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O(C)c1ccc(-n2cnc(C#N)c2N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.402 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -2.29334	SlogP: 1.33478	Reactive groups: 0

Topological Properties
Globularity: 0.0450698	Sterimol/B1: 2.71282	Sterimol/B2: 2.88207	Sterimol/B3: 2.89947
Sterimol/B4: 4.70054	Sterimol/L: 15.0289

Surface and Volume Properties
Accessible surface: 427.527	Positive charged surface: 272.921	Negative charged surface: 154.605	Volume: 204.25
Hydrophobic surface: 262.936	Hydrophilic surface: 164.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.