MMsINC Database Search


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MMsINC code: MMs01032320

Type: Neutral
Formula: C₁₆H₁₃FN₄O₃

SMILES:

Fc1ccc(cc1)CN1C(=O)c2cccnc2N(CC(=O)N)C1=O

InChI:

InChI=1/C16H13FN4O3/c17-11-5-3-10(4-6-11)8-21-15(23)12-2-1-7-19-14(12)20(16(21)24)9-13(18)22/h1-7H,8-9H2,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2733 kcal/mol

Physical Properties
Molecular Weight: 328.303 g/mol	logS: -3.12048	SlogP: 1.5548	Reactive groups: 0

Topological Properties
Globularity: 0.151913	Sterimol/B1: 2.47854	Sterimol/B2: 3.03208	Sterimol/B3: 4.82904
Sterimol/B4: 8.57372	Sterimol/L: 13.3477

Surface and Volume Properties
Accessible surface: 521.142	Positive charged surface: 323.499	Negative charged surface: 197.644	Volume: 281
Hydrophobic surface: 352.811	Hydrophilic surface: 168.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.