MMsINC Database Search


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MMsINC code: MMs01567789

Type: Neutral
Formula: C₁₈H₁₉N₅O₅

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C18H19N5O5/c1-21-10-20-15-14(21)16(25)23(18(27)22(15)2)9-13(24)19-8-11-4-6-12(7-5-11)17(26)28-3/h4-7,10H,8-9H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8603 kcal/mol

Physical Properties
Molecular Weight: 385.38 g/mol	logS: -3.01053	SlogP: 1.1607	Reactive groups: 0

Topological Properties
Globularity: 0.023637	Sterimol/B1: 1.969	Sterimol/B2: 3.04417	Sterimol/B3: 3.53951
Sterimol/B4: 8.20286	Sterimol/L: 20.7678

Surface and Volume Properties
Accessible surface: 653.041	Positive charged surface: 485.568	Negative charged surface: 167.472	Volume: 343.875
Hydrophobic surface: 479.102	Hydrophilic surface: 173.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.