MMsINC Database Search


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MMsINC code: MMs01940200

Type: Neutral
Formula: C₁₄H₁₃FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)NC=1N2C(=C(O)CN=1)C(=O)NCC2

InChI:

InChI=1/C14H13FN4O3/c15-9-3-1-8(2-4-9)12(21)18-14-17-7-10(20)11-13(22)16-5-6-19(11)14/h1-4,20H,5-7H2,(H,16,22)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3745 kcal/mol

Physical Properties
Molecular Weight: 304.281 g/mol	logS: -2.759	SlogP: 0.1265	Reactive groups: 0

Topological Properties
Globularity: 0.0154799	Sterimol/B1: 2.61954	Sterimol/B2: 3.12602	Sterimol/B3: 3.50067
Sterimol/B4: 6.28918	Sterimol/L: 15.394

Surface and Volume Properties
Accessible surface: 495.992	Positive charged surface: 315.493	Negative charged surface: 180.499	Volume: 257
Hydrophobic surface: 322.426	Hydrophilic surface: 173.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01940201
IBS-ZINC05342172