MMsINC Database Search


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MMsINC code: MMs00248451

Type: Neutral
Formula: C₁₉H₁₈N₆O₄

SMILES:

O(C)c1c2c(nccc2)c(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C19H18N6O4/c1-23-17-16(18(27)24(2)19(23)28)25(10-21-17)9-14(26)22-12-6-7-13(29-3)11-5-4-8-20-15(11)12/h4-8,10H,9H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.455 kcal/mol

Physical Properties
Molecular Weight: 394.391 g/mol	logS: -3.32368	SlogP: 1.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0846213	Sterimol/B1: 2.25936	Sterimol/B2: 5.339	Sterimol/B3: 5.41409
Sterimol/B4: 6.44611	Sterimol/L: 17.4864

Surface and Volume Properties
Accessible surface: 635.912	Positive charged surface: 489.103	Negative charged surface: 141.402	Volume: 349.5
Hydrophobic surface: 496.791	Hydrophilic surface: 139.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.