MMsINC Database Search


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MMsINC code: MMs02645509

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

Oc1cc(NC(C)C=2NC(=O)c3c(N=2)cccc3)ccc1

InChI:

InChI=1/C16H15N3O2/c1-10(17-11-5-4-6-12(20)9-11)15-18-14-8-3-2-7-13(14)16(21)19-15/h2-10,17,20H,1H3,(H,18,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5738 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.74751	SlogP: 2.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0363595	Sterimol/B1: 2.4027	Sterimol/B2: 2.4318	Sterimol/B3: 4.15858
Sterimol/B4: 7.03036	Sterimol/L: 15.6841

Surface and Volume Properties
Accessible surface: 514.799	Positive charged surface: 306.118	Negative charged surface: 208.681	Volume: 267.375
Hydrophobic surface: 362.107	Hydrophilic surface: 152.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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.