MMsINC Database Search


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MMsINC code: MMs02372574

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1NC(=O)Nc2[nH]c3cc(C)c(cc3c12)C

InChI:

InChI=1/C12H11N3O2/c1-5-3-7-8(4-6(5)2)13-10-9(7)11(16)15-12(17)14-10/h3-4H,1-2H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0672 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.4869	SlogP: 2.06004	Reactive groups: 0

Topological Properties
Globularity: 0.0118246	Sterimol/B1: 2.10171	Sterimol/B2: 2.51204	Sterimol/B3: 2.61632
Sterimol/B4: 5.82211	Sterimol/L: 13.2715

Surface and Volume Properties
Accessible surface: 414.03	Positive charged surface: 228.569	Negative charged surface: 179.553	Volume: 205.75
Hydrophobic surface: 241.759	Hydrophilic surface: 172.271

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