MMsINC Database Search


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MMsINC code: MMs00078567

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C1Nc2n(ncn2)C(C1)c1ccccc1

InChI:

InChI=1/C11H10N4O/c16-10-6-9(8-4-2-1-3-5-8)15-11(14-10)12-7-13-15/h1-5,7,9H,6H2,(H,12,13,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8497 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -2.47988	SlogP: 1.3052	Reactive groups: 0

Topological Properties
Globularity: 0.306309	Sterimol/B1: 2.94178	Sterimol/B2: 4.47993	Sterimol/B3: 4.6004
Sterimol/B4: 4.92857	Sterimol/L: 10.6169

Surface and Volume Properties
Accessible surface: 398.8	Positive charged surface: 234.838	Negative charged surface: 163.962	Volume: 194.875
Hydrophobic surface: 244.546	Hydrophilic surface: 154.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.