MMsINC Database Search


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MMsINC code: MMs02336099

Type: Neutral
Formula: C₁₉H₂₁N₅O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc(NC(OCC)=O)cc(N)c2nc1

InChI:

InChI=1/C19H21N5O5/c1-5-29-19(25)24-15-8-11(20)16-18(23-15)22-12(9-21-16)10-6-13(26-2)17(28-4)14(7-10)27-3/h6-9H,5H2,1-4H3,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.741 kcal/mol

Physical Properties
Molecular Weight: 399.407 g/mol	logS: -4.32014	SlogP: 2.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0129329	Sterimol/B1: 2.58253	Sterimol/B2: 2.9873	Sterimol/B3: 3.61132
Sterimol/B4: 9.72892	Sterimol/L: 18.1228

Surface and Volume Properties
Accessible surface: 692.848	Positive charged surface: 555.579	Negative charged surface: 131.855	Volume: 362
Hydrophobic surface: 469.549	Hydrophilic surface: 223.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.