MMsINC Database Search


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MMsINC code: MMs01063282

Type: Neutral
Formula: C₁₈H₁₇N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C18H17N5O3/c1-12-5-4-8-15(21-12)22-16(24)9-19-17(25)10-23-11-20-14-7-3-2-6-13(14)18(23)26/h2-8,11H,9-10H2,1H3,(H,19,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9521 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -3.51725	SlogP: 1.26052	Reactive groups: 0

Topological Properties
Globularity: 0.0346439	Sterimol/B1: 2.05598	Sterimol/B2: 3.73695	Sterimol/B3: 4.29674
Sterimol/B4: 6.66622	Sterimol/L: 20.592

Surface and Volume Properties
Accessible surface: 626.452	Positive charged surface: 398.279	Negative charged surface: 228.173	Volume: 322.375
Hydrophobic surface: 447.744	Hydrophilic surface: 178.708

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