MMsINC Database Search


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MMsINC code: MMs01742792

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

OC1(N(N=C(C1)C)C(=O)c1cccc(C)c1O)c1cccnc1

InChI:

InChI=1/C17H17N3O3/c1-11-5-3-7-14(15(11)21)16(22)20-17(23,9-12(2)19-20)13-6-4-8-18-10-13/h3-8,10,21,23H,9H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.313 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.16288	SlogP: 2.47422	Reactive groups: 0

Topological Properties
Globularity: 0.127442	Sterimol/B1: 4.00929	Sterimol/B2: 4.29902	Sterimol/B3: 4.34646
Sterimol/B4: 7.12009	Sterimol/L: 13.3989

Surface and Volume Properties
Accessible surface: 537.999	Positive charged surface: 353.947	Negative charged surface: 184.053	Volume: 292.625
Hydrophobic surface: 433.071	Hydrophilic surface: 104.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.