MMsINC Database Search


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MMsINC code: MMs03690016

Type: Neutral
Formula: C₁₂H₁₇FN₄O₃

SMILES:

FC1=CN(C2OC(CC2)CO)C(=O)N=C1\N=C\N(C)C

InChI:

InChI=1/C12H17FN4O3/c1-16(2)7-14-11-9(13)5-17(12(19)15-11)10-4-3-8(6-18)20-10/h5,7-8,10,18H,3-4,6H2,1-2H3/b14-7+/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7792 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -1.43665	SlogP: 0.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0558145	Sterimol/B1: 3.16101	Sterimol/B2: 3.95896	Sterimol/B3: 4.02539
Sterimol/B4: 4.53008	Sterimol/L: 15.4098

Surface and Volume Properties
Accessible surface: 518.103	Positive charged surface: 401.957	Negative charged surface: 116.145	Volume: 256.25
Hydrophobic surface: 390.404	Hydrophilic surface: 127.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.