MMsINC Database Search


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MMsINC code: MMs02180465

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(N)C(=O)c2c1c(c1c(n(c3c1cccc3)C)c2C)C

InChI:

InChI=1/C17H15N3O2/c1-8-12-10-6-4-5-7-11(10)19(3)15(12)9(2)14-13(8)16(21)20(18)17(14)22/h4-7H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.816 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.68563	SlogP: 2.77724	Reactive groups: 0

Topological Properties
Globularity: 0.0147589	Sterimol/B1: 1.969	Sterimol/B2: 2.5123	Sterimol/B3: 2.51283
Sterimol/B4: 7.75746	Sterimol/L: 14.7775

Surface and Volume Properties
Accessible surface: 485.283	Positive charged surface: 283.818	Negative charged surface: 189.54	Volume: 273.125
Hydrophobic surface: 343.974	Hydrophilic surface: 141.309

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.